N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane

C59H79ClN6O10S6 — CID 165007633

IUPACN-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane
SMILESC.CCCCCCCCNC1c2ccc(Cl)cc2S(=O)(=O)N(C)c2ccsc21.CCCCCCNC1c2ccc(C)cc2S(=O)(=O)N(C)c2ccsc21.CCCCNC1c2ccc(C)cc2S(=O)(=O)N(C)c2ccsc21.O=C=O.O=C=O
InChIInChI=1S/C20H27ClN2O2S2.C19H26N2O2S2.C17H22N2O2S2.2CO2.CH4/c1-3-4-5-6-7-8-12-22-19-16-10-9-15(21)14-18(16)27(24,25)23(2)17-11-13-26-20(17)19;1-4-5-6-7-11-20-18-15-9-8-14(2)13-17(15)25(22,23)21(3)16-10-12-24-19(16)18;1-4-5-9-18-16-13-7-6-12(2)11-15(13)23(20,21)19(3)14-8-10-22-17(14)16;2*2-1-3;/h9-11,13-14,19,22H,3-8,12H2,1-2H3;8-10,12-13,18,20H,4-7,11H2,1-3H3;6-8,10-11,16,18H,4-5,9H2,1-3H3;;;1H4
InChIKeyJFCRBSQFHKRIJZ-UHFFFAOYSA-N
MW1260.17 g/mol
LogP13.18
Rot. Bonds18

About N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane

N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane (PubChem CID 165007633) has the molecular formula C59H79ClN6O10S6 and a molecular weight of 1260.17 g/mol. Its IUPAC name is N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane.

Molecular Properties

Compound NameN-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane
PubChem CID165007633
Molecular FormulaC59H79ClN6O10S6
Molecular Weight1260.17 g/mol
Exact Mass1258.39
IUPAC NameN-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane
SMILESC.CCCCCCCCNC1c2ccc(Cl)cc2S(=O)(=O)N(C)c2ccsc21.CCCCCCNC1c2ccc(C)cc2S(=O)(=O)N(C)c2ccsc21.CCCCNC1c2ccc(C)cc2S(=O)(=O)N(C)c2ccsc21.O=C=O.O=C=O
InChIInChI=1S/C20H27ClN2O2S2.C19H26N2O2S2.C17H22N2O2S2.2CO2.CH4/c1-3-4-5-6-7-8-12-22-19-16-10-9-15(21)14-18(16)27(24,25)23(2)17-11-13-26-20(17)19;1-4-5-6-7-11-20-18-15-9-8-14(2)13-17(15)25(22,23)21(3)16-10-12-24-19(16)18;1-4-5-9-18-16-13-7-6-12(2)11-15(13)23(20,21)19(3)14-8-10-22-17(14)16;2*2-1-3;/h9-11,13-14,19,22H,3-8,12H2,1-2H3;8-10,12-13,18,20H,4-7,11H2,1-3H3;6-8,10-11,16,18H,4-5,9H2,1-3H3;;;1H4
InChIKeyJFCRBSQFHKRIJZ-UHFFFAOYSA-N
XLogP13.18
TPSA216.51 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.17
LogP ≤ 513.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane with MolForge

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Launch Full Analysis

Related Compounds

carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
CID 157324584
carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165015537
7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide
CID 130276171
carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
CID 158253637
carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 157364178
tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride
CID 161252272
4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate
CID 163425855
carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165003264
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
sodium 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
CID 22734988
3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 153457838

Frequently Asked Questions

What is the IUPAC name of N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane?
The IUPAC name of N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane (CID 165007633) is N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane.
What is the SMILES notation for N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane?
The canonical SMILES for N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane is C.CCCCCCCCNC1c2ccc(Cl)cc2S(=O)(=O)N(C)c2ccsc21.CCCCCCNC1c2ccc(C)cc2S(=O)(=O)N(C)c2ccsc21.CCCCNC1c2ccc(C)cc2S(=O)(=O)N(C)c2ccsc21.O=C=O.O=C=O.
What is the InChIKey of N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane?
The InChIKey is JFCRBSQFHKRIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2S2.C19H26N2O2S2.C17H22N2O2S2.2CO2.CH4/c1-3-4-5-6-7-8-12-22-19-16-10-9-15(21)14-18(16)27(24,25)23(2)17-11-13-26-20(17)19;1-4-5-6-7-11-20-18-15-9-8-14(2)13-17(15)25(22,23)21(3)16-10-12-24-19(16)18;1-4-5-9-18-16-13-7-6-12(2)11-15(13)23(20,21)19(3)14-8-10-22-17(14)16;2*2-1-3;/h9-11,13-14,19,22H,3-8,12H2,1-2H3;8-10,12-13,18,20H,4-7,11H2,1-3H3;6-8,10-11,16,18H,4-5,9H2,1-3H3;;;1H4.
What are the key properties of N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane?
N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane has a molecular weight of 1260.17 g/mol, XLogP of 13.18, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;bis(carbon dioxide);7-chloro-4-methyl-N-octyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;N-hexyl-4,7-dimethyl-5,5-dioxo-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine;methane is sourced from PubChem (CID 165007633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).