N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23N5O2S2 — CID 2205538

IUPACN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccco4)n3)c2C#N)C1
InChIInChI=1S/C21H23N5O2S2/c1-21(2,3)12-6-7-13-14(10-22)19(30-16(13)9-12)23-17(27)11-29-20-24-18(25-26-20)15-5-4-8-28-15/h4-5,8,12H,6-7,9,11H2,1-3H3,(H,23,27)(H,24,25,26)/t12-/m0/s1
InChIKeyLYBVEDYUDWEQDL-LBPRGKRZSA-N
MW441.58 g/mol
LogP4.88
Rot. Bonds5

About N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2205538) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2205538
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC NameN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccco4)n3)c2C#N)C1
InChIInChI=1S/C21H23N5O2S2/c1-21(2,3)12-6-7-13-14(10-22)19(30-16(13)9-12)23-17(27)11-29-20-24-18(25-26-20)15-5-4-8-28-15/h4-5,8,12H,6-7,9,11H2,1-3H3,(H,23,27)(H,24,25,26)/t12-/m0/s1
InChIKeyLYBVEDYUDWEQDL-LBPRGKRZSA-N
XLogP4.88
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2954771
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41010042
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41010040
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 5191150
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide
CID 39378532
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 137144399
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 124540060
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 124540059
[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860531
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 126372575
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644736

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2205538) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccco4)n3)c2C#N)C1.
What is the InChIKey of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LYBVEDYUDWEQDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-21(2,3)12-6-7-13-14(10-22)19(30-16(13)9-12)23-17(27)11-29-20-24-18(25-26-20)15-5-4-8-28-15/h4-5,8,12H,6-7,9,11H2,1-3H3,(H,23,27)(H,24,25,26)/t12-/m0/s1.
What are the key properties of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 441.58 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2205538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).