2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide

C18H23N5O2S2 — CID 664608

IUPAC2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide
SMILESCn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)CC(C(C)(C)C)CC3
InChIInChI=1S/C18H23N5O2S2/c1-18(2,3)9-5-6-10-11(7-9)27-15-13(10)14(25)22(4)16-20-21-17(23(15)16)26-8-12(19)24/h9H,5-8H2,1-4H3,(H2,19,24)
InChIKeyYTSHXJRXICEGKH-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.37
Rot. Bonds3

About 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide

2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide (PubChem CID 664608) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide
PubChem CID664608
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC Name2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide
SMILESCn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)CC(C(C)(C)C)CC3
InChIInChI=1S/C18H23N5O2S2/c1-18(2,3)9-5-6-10-11(7-9)27-15-13(10)14(25)22(4)16-20-21-17(23(15)16)26-8-12(19)24/h9H,5-8H2,1-4H3,(H2,19,24)
InChIKeyYTSHXJRXICEGKH-UHFFFAOYSA-N
XLogP2.37
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

4-methyl-1-((2-methylallyl)thio)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 658091
8-(tert-Butyl)-4-propyl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 142735823
Ethyl 2-((4-cyclohexyl-5-oxo-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)thio)acetate
CID 658102
N,N-dibutyl-2-[(4-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetamide
CID 660792
4-ethyl-1-((4-fluorobenzyl)thio)-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 662241
Methyl [(4-cyclohexyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate
CID 1357439
4-benzyl-1-((2-methylallyl)thio)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 1371886
13-Tert-butyl-7-(2-methylpropyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 142735839
13-Tert-butyl-7-ethyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 142735844
13-Tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 142735852
1-(isopentylsulfanyl)-8-methyl-4-phenyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3462001
4-methyl-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 658097

Frequently Asked Questions

What is the IUPAC name of 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide (CID 664608) is 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide is Cn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)CC(C(C)(C)C)CC3.
What is the InChIKey of 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide?
The InChIKey is YTSHXJRXICEGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-18(2,3)9-5-6-10-11(7-9)27-15-13(10)14(25)22(4)16-20-21-17(23(15)16)26-8-12(19)24/h9H,5-8H2,1-4H3,(H2,19,24).
What are the key properties of 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide?
2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide has a molecular weight of 405.55 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13-tert-butyl-7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 664608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).