5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane

C21H21ClN4O3S2 — CID 169424051

IUPAC5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccncc2=O)cc1.S
InChIInChI=1S/C21H19ClN4O3S.H2S/c22-18-9-8-17(30-18)21(29)25-16-3-1-2-15(16)24-20(28)13-4-6-14(7-5-13)26-11-10-23-12-19(26)27;/h4-12,15-16H,1-3H2,(H,24,28)(H,25,29);1H2/t15-,16+;/m0./s1
InChIKeyBHGJLYHFMNWFGO-IDVLALEDSA-N
MW477.01 g/mol
LogP3.14
Rot. Bonds5

About 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane

5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane (PubChem CID 169424051) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane.

Molecular Properties

Compound Name5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane
PubChem CID169424051
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccncc2=O)cc1.S
InChIInChI=1S/C21H19ClN4O3S.H2S/c22-18-9-8-17(30-18)21(29)25-16-3-1-2-15(16)24-20(28)13-4-6-14(7-5-13)26-11-10-23-12-19(26)27;/h4-12,15-16H,1-3H2,(H,24,28)(H,25,29);1H2/t15-,16+;/m0./s1
InChIKeyBHGJLYHFMNWFGO-IDVLALEDSA-N
XLogP3.14
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 159112847
N-[2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclopentyl]-4-(2-oxopyrazin-1-yl)benzamide
CID 18453267
5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)phenyl]carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 157373957
5-chloro-N-[1-(cyclopropanecarbonyl)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]thiophene-2-carboxamide
CID 67308477
N-[(3R)-1-acetyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 58845319
5-chloro-N-[2-[[4-(2-oxopyrazin-1-yl)phenyl]sulfamoyl]ethyl]thiophene-2-carboxamide
CID 134154940
5-chloro-N-[(1R,2S)-2-[[3-methyl-4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 11465236
N-[2-[(4-chlorobenzoyl)amino]cyclopentyl]-4-(2-oxo-1-pyridinyl)benzamide
CID 75027304
5-chloro-N-[(1R,2S,4S)-4-(methoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 69441318
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]oxolan-3-yl]thiophene-2-carboxamide
CID 90891307
5-chloro-N-(2-chlorocyclohexyl)thiophene-2-carboxamide
CID 114301266
5-chloro-N-[2-[[4-(2-oxo-1-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]thiophene-2-carboxamide
CID 72981087

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane?
The IUPAC name of 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane (CID 169424051) is 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane.
What is the SMILES notation for 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane?
The canonical SMILES for 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane is O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccncc2=O)cc1.S.
What is the InChIKey of 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane?
The InChIKey is BHGJLYHFMNWFGO-IDVLALEDSA-N. The full InChI is InChI=1S/C21H19ClN4O3S.H2S/c22-18-9-8-17(30-18)21(29)25-16-3-1-2-15(16)24-20(28)13-4-6-14(7-5-13)26-11-10-23-12-19(26)27;/h4-12,15-16H,1-3H2,(H,24,28)(H,25,29);1H2/t15-,16+;/m0./s1.
What are the key properties of 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane?
5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane has a molecular weight of 477.01 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane is sourced from PubChem (CID 169424051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).