4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid

C15H12N2O3S — CID 45313303

IUPAC4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
SMILESN#Cc1ccsc1NC(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H12N2O3S/c16-9-11-6-7-21-14(11)17-13(18)8-12(15(19)20)10-4-2-1-3-5-10/h1-7,12H,8H2,(H,17,18)(H,19,20)
InChIKeyXLFJPPSSITVOGE-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.82
Rot. Bonds5

About 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid

4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid (PubChem CID 45313303) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
PubChem CID45313303
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
SMILESN#Cc1ccsc1NC(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H12N2O3S/c16-9-11-6-7-21-14(11)17-13(18)8-12(15(19)20)10-4-2-1-3-5-10/h1-7,12H,8H2,(H,17,18)(H,19,20)
InChIKeyXLFJPPSSITVOGE-UHFFFAOYSA-N
XLogP2.82
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393472
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
2-(2-aminophenyl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 43249184
(2R)-N-(3-cyanothiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 8006101
N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 9392522
dibenzyl-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2563590
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468420
2-amino-N-(3-cyanothiophen-2-yl)-3-phenylpropanamide
CID 61258574
2-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylbenzamide
CID 154836572
2-chloro-N-(3-cyanothiophen-2-yl)benzamide
CID 2105085
N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
CID 8720364

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid (CID 45313303) is 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid is N#Cc1ccsc1NC(=O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid?
The InChIKey is XLFJPPSSITVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c16-9-11-6-7-21-14(11)17-13(18)8-12(15(19)20)10-4-2-1-3-5-10/h1-7,12H,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid?
4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 45313303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).