(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C20H19N3OS3 — CID 7046285

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H19N3OS3/c1-2-15(26-20-22-14-8-4-6-10-17(14)27-20)18(24)23-19-13(11-21)12-7-3-5-9-16(12)25-19/h4,6,8,10,15H,2-3,5,7,9H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyKHSKZPANLFHTBL-HNNXBMFYSA-N
MW413.59 g/mol
LogP5.62
Rot. Bonds5

About (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 7046285) has the molecular formula C20H19N3OS3 and a molecular weight of 413.59 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
PubChem CID7046285
Molecular FormulaC20H19N3OS3
Molecular Weight413.59 g/mol
Exact Mass413.07
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H19N3OS3/c1-2-15(26-20-22-14-8-4-6-10-17(14)27-20)18(24)23-19-13(11-21)12-7-3-5-9-16(12)25-19/h4,6,8,10,15H,2-3,5,7,9H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyKHSKZPANLFHTBL-HNNXBMFYSA-N
XLogP5.62
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 7046286
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301909
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 2235319
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6407729
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide
CID 41003077
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 5290459
N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18909960
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40664878
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 135464781
(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382693
(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 7027396
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 7046285) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is CC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The InChIKey is KHSKZPANLFHTBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3OS3/c1-2-15(26-20-22-14-8-4-6-10-17(14)27-20)18(24)23-19-13(11-21)12-7-3-5-9-16(12)25-19/h4,6,8,10,15H,2-3,5,7,9H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 413.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 7046285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).