N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine

C16H20N2OS2 — CID 144921816

IUPACN-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
SMILESCOCCCNC1c2ccccc2SN(C)c2ccsc21
InChIInChI=1S/C16H20N2OS2/c1-18-13-8-11-20-16(13)15(17-9-5-10-19-2)12-6-3-4-7-14(12)21-18/h3-4,6-8,11,15,17H,5,9-10H2,1-2H3
InChIKeyVSNMFTSMMXVRCH-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.92
Rot. Bonds5

About N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine

N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine (PubChem CID 144921816) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
PubChem CID144921816
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC NameN-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
SMILESCOCCCNC1c2ccccc2SN(C)c2ccsc21
InChIInChI=1S/C16H20N2OS2/c1-18-13-8-11-20-16(13)15(17-9-5-10-19-2)12-6-3-4-7-14(12)21-18/h3-4,6-8,11,15,17H,5,9-10H2,1-2H3
InChIKeyVSNMFTSMMXVRCH-UHFFFAOYSA-N
XLogP3.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
CID 167113346
N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 144921809
6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 144921713
ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 145278037
3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 163239793
N-[3-(2-methoxyethoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81300282
3-(3-methoxypropylamino)-1,3-dihydroindol-2-one
CID 43205039
N-(4-methoxybutyl)-9,10-dihydroanthracen-9-amine
CID 62921270
(4R)-N-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-amine
CID 7287154
N-(3-methoxypropyl)-6,8-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 167113496
N-(4-methoxybutyl)-2,3-dihydro-1-benzofuran-3-amine
CID 115709754
(6S)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 81301909

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine?
The IUPAC name of N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine (CID 144921816) is N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine.
What is the SMILES notation for N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine?
The canonical SMILES for N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine is COCCCNC1c2ccccc2SN(C)c2ccsc21.
What is the InChIKey of N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine?
The InChIKey is VSNMFTSMMXVRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-18-13-8-11-20-16(13)15(17-9-5-10-19-2)12-6-3-4-7-14(12)21-18/h3-4,6-8,11,15,17H,5,9-10H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine?
N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine has a molecular weight of 320.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine is sourced from PubChem (CID 144921816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).