[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C20H19ClN2O3S — CID 16575515

IUPAC[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESCC(OC(=O)C1(c2ccc(Cl)cc2)CCCC1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C20H19ClN2O3S/c1-13(17(24)23-18-14(12-22)8-11-27-18)26-19(25)20(9-2-3-10-20)15-4-6-16(21)7-5-15/h4-8,11,13H,2-3,9-10H2,1H3,(H,23,24)
InChIKeyVCMGTULOAUBITC-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.66
Rot. Bonds5

About [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 16575515) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID16575515
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESCC(OC(=O)C1(c2ccc(Cl)cc2)CCCC1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C20H19ClN2O3S/c1-13(17(24)23-18-14(12-22)8-11-27-18)26-19(25)20(9-2-3-10-20)15-4-6-16(21)7-5-15/h4-8,11,13H,2-3,9-10H2,1H3,(H,23,24)
InChIKeyVCMGTULOAUBITC-UHFFFAOYSA-N
XLogP4.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 8759131
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2358022
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729981
(2R)-2-(2-bromo-4-chlorophenoxy)-N-(3-cyanothiophen-2-yl)propanamide
CID 8728168
(2S)-2-(2-bromo-4-chlorophenoxy)-N-(3-cyanothiophen-2-yl)propanamide
CID 8728164
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 16528445
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8512295
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8999202
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851201
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 16575515) is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is CC(OC(=O)C1(c2ccc(Cl)cc2)CCCC1)C(=O)Nc1sccc1C#N.
What is the InChIKey of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is VCMGTULOAUBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-13(17(24)23-18-14(12-22)8-11-27-18)26-19(25)20(9-2-3-10-20)15-4-6-16(21)7-5-15/h4-8,11,13H,2-3,9-10H2,1H3,(H,23,24).
What are the key properties of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 402.90 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16575515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).