2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide

C21H19ClN2O3S — CID 86960916

IUPAC2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N1CCCC1c1ccco1
InChIInChI=1S/C21H19ClN2O3S/c1-13-12-18(23-20(25)14-6-2-3-7-15(14)22)28-19(13)21(26)24-10-4-8-16(24)17-9-5-11-27-17/h2-3,5-7,9,11-12,16H,4,8,10H2,1H3,(H,23,25)
InChIKeyBKKXIIMXRKWTCK-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.53
Rot. Bonds4

About 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide

2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide (PubChem CID 86960916) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
PubChem CID86960916
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N1CCCC1c1ccco1
InChIInChI=1S/C21H19ClN2O3S/c1-13-12-18(23-20(25)14-6-2-3-7-15(14)22)28-19(13)21(26)24-10-4-8-16(24)17-9-5-11-27-17/h2-3,5-7,9,11-12,16H,4,8,10H2,1H3,(H,23,25)
InChIKeyBKKXIIMXRKWTCK-UHFFFAOYSA-N
XLogP5.53
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[5-(2-cyclobutylpyrrolidine-1-carbonyl)-4-methylthiophen-2-yl]benzamide
CID 86887232
N-[4-methyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 55552482
N-[4-methyl-5-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 30093964
2-chloro-N-[5-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55966945
N-[5-(2-cyclopentylpyrrolidine-1-carbonyl)-4-methylthiophen-2-yl]furan-2-carboxamide
CID 71889888
2-chloro-N-[5-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55830537
(2S)-N-(3-chloro-4-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51550968
N-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 119650096
(2-chloro-4,5-difluorophenyl)-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 20895629
N-[5-[4-(acetamidomethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-2-chlorobenzamide
CID 55844141
N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 95140544
methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55870701

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide (CID 86960916) is 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide is Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N1CCCC1c1ccco1.
What is the InChIKey of 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The InChIKey is BKKXIIMXRKWTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13-12-18(23-20(25)14-6-2-3-7-15(14)22)28-19(13)21(26)24-10-4-8-16(24)17-9-5-11-27-17/h2-3,5-7,9,11-12,16H,4,8,10H2,1H3,(H,23,25).
What are the key properties of 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide has a molecular weight of 414.91 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 86960916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).