N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

C28H33ClN6O2S2 — CID 126361690

IUPACN-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H33ClN6O2S2/c1-6-35-24(16(2)31-25(37)17-7-10-19(29)11-8-17)33-34-27(35)38-15-23(36)32-26-21(14-30)20-12-9-18(28(3,4)5)13-22(20)39-26/h7-8,10-11,16,18H,6,9,12-13,15H2,1-5H3,(H,31,37)(H,32,36)/t16-,18+/m0/s1
InChIKeyNAMUINCOXHXDJO-FUHWJXTLSA-N
MW585.20 g/mol
LogP6.26
Rot. Bonds8

About N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (PubChem CID 126361690) has the molecular formula C28H33ClN6O2S2 and a molecular weight of 585.20 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
PubChem CID126361690
Molecular FormulaC28H33ClN6O2S2
Molecular Weight585.20 g/mol
Exact Mass584.18
IUPAC NameN-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H33ClN6O2S2/c1-6-35-24(16(2)31-25(37)17-7-10-19(29)11-8-17)33-34-27(35)38-15-23(36)32-26-21(14-30)20-12-9-18(28(3,4)5)13-22(20)39-26/h7-8,10-11,16,18H,6,9,12-13,15H2,1-5H3,(H,31,37)(H,32,36)/t16-,18+/m0/s1
InChIKeyNAMUINCOXHXDJO-FUHWJXTLSA-N
XLogP6.26
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.20
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126355765
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638307
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639507
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635896
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635554
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 19728724
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124541895
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058744
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303299
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
N-[[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126363510

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (CID 126361690) is N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The InChIKey is NAMUINCOXHXDJO-FUHWJXTLSA-N. The full InChI is InChI=1S/C28H33ClN6O2S2/c1-6-35-24(16(2)31-25(37)17-7-10-19(29)11-8-17)33-34-27(35)38-15-23(36)32-26-21(14-30)20-12-9-18(28(3,4)5)13-22(20)39-26/h7-8,10-11,16,18H,6,9,12-13,15H2,1-5H3,(H,31,37)(H,32,36)/t16-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide has a molecular weight of 585.20 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 126361690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).