N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide

C19H22ClNOS — CID 3247435

IUPACN-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide
SMILESCCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1
InChIKeyQKLOHIAMQQCGHP-KYJSFNMBSA-N
MW347.91 g/mol
LogP5.70
Rot. Bonds7

About N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide

N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 3247435) has the molecular formula C19H22ClNOS and a molecular weight of 347.91 g/mol. Its IUPAC name is N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide
PubChem CID3247435
Molecular FormulaC19H22ClNOS
Molecular Weight347.91 g/mol
Exact Mass347.11
IUPAC NameN-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide
SMILESCCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1
InChIKeyQKLOHIAMQQCGHP-KYJSFNMBSA-N
XLogP5.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-Chlorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl](cyclopropyl)methanone
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CID 2805179
N-[2-(4-chlorophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856372
4-chloro-N-[2-(thiophen-2-yl)ethyl]benzamide
CID 2732263
Dipeptidyl nitrile inhibitor, 22
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N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
N-[2-(4-chlorophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 1245406
N-[(2-chlorophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 2481080
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
3-[(4-chlorobenzyl)thio]-N-(thien-2-ylmethyl)propanamide
CID 5179108
3,6-Dichloro-N-cyclopropylbenzo[b]thiophene-2-carboxamide
CID 9079896

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide (CID 3247435) is N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide is CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is QKLOHIAMQQCGHP-KYJSFNMBSA-N. The full InChI is InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1.
What are the key properties of N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide?
N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 347.91 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3247435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).