(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide

C19H21ClN4O3S2 — CID 177035484

IUPAC(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N=S(=O)(NC(=O)Cc1ccc(C#N)cc1)c1cc(Cl)cs1
InChIInChI=1S/C19H21ClN4O3S2/c1-12(2)7-16(22)19(26)24-29(27,18-9-15(20)11-28-18)23-17(25)8-13-3-5-14(10-21)6-4-13/h3-6,9,11-12,16H,7-8,22H2,1-2H3,(H,23,24,25,26,27)/t16-,29?/m0/s1
InChIKeyMIGVYSDORIYXLC-NUZMYHNKSA-N
MW452.99 g/mol
LogP3.27
Rot. Bonds7

About (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide

(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide (PubChem CID 177035484) has the molecular formula C19H21ClN4O3S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide
PubChem CID177035484
Molecular FormulaC19H21ClN4O3S2
Molecular Weight452.99 g/mol
Exact Mass452.07
IUPAC Name(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N=S(=O)(NC(=O)Cc1ccc(C#N)cc1)c1cc(Cl)cs1
InChIInChI=1S/C19H21ClN4O3S2/c1-12(2)7-16(22)19(26)24-29(27,18-9-15(20)11-28-18)23-17(25)8-13-3-5-14(10-21)6-4-13/h3-6,9,11-12,16H,7-8,22H2,1-2H3,(H,23,24,25,26,27)/t16-,29?/m0/s1
InChIKeyMIGVYSDORIYXLC-NUZMYHNKSA-N
XLogP3.27
TPSA125.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide
CID 177035452
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
CID 62403491
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
CID 61177955
2-(4-cyanophenyl)-N-(1-hydroxybutan-2-yl)acetamide
CID 103944313
3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one
CID 116553421
2-(4-cyanophenyl)-N-(3-ethylpentan-2-yl)acetamide
CID 55259609
2-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46587399
N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide
CID 97351290
2-(4-chlorophenyl)-N-[(1S)-1-cyano-3-methylbutyl]acetamide
CID 94694538
3-[[2-(4-cyanophenyl)acetyl]amino]butanamide
CID 115664791
N-(2-chloro-5-methylphenyl)-2-(4-cyanophenyl)acetamide
CID 103769385
2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide (CID 177035484) is (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N=S(=O)(NC(=O)Cc1ccc(C#N)cc1)c1cc(Cl)cs1.
What is the InChIKey of (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The InChIKey is MIGVYSDORIYXLC-NUZMYHNKSA-N. The full InChI is InChI=1S/C19H21ClN4O3S2/c1-12(2)7-16(22)19(26)24-29(27,18-9-15(20)11-28-18)23-17(25)8-13-3-5-14(10-21)6-4-13/h3-6,9,11-12,16H,7-8,22H2,1-2H3,(H,23,24,25,26,27)/t16-,29?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide?
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide has a molecular weight of 452.99 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide is sourced from PubChem (CID 177035484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).