[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate

C22H16N2O3S — CID 86914619

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
SMILESCc1nc2ccccc2cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H16N2O3S/c1-14-18(13-15-5-2-3-6-19(15)23-14)22(26)27-17-10-8-16(9-11-17)24-21(25)20-7-4-12-28-20/h2-13H,1H3,(H,24,25)
InChIKeySDHIQODTULNWEW-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.08
Rot. Bonds4

About [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate

[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate (PubChem CID 86914619) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
PubChem CID86914619
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
SMILESCc1nc2ccccc2cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H16N2O3S/c1-14-18(13-15-5-2-3-6-19(15)23-14)22(26)27-17-10-8-16(9-11-17)24-21(25)20-7-4-12-28-20/h2-13H,1H3,(H,24,25)
InChIKeySDHIQODTULNWEW-UHFFFAOYSA-N
XLogP5.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
N-(2,3-dimethylquinoxalin-6-yl)thiophene-2-carboxamide
CID 110723801
[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate
CID 56514934
[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
CID 31312553
6-chloro-2-methyl-N-[3-(thiophene-2-carbonylamino)phenyl]quinoline-3-carboxamide
CID 46513513
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 36668662
[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate
CID 36672187
[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate
CID 166376273
[4-(thiophene-2-carbonylamino)phenyl] 6-chloropyridine-3-carboxylate
CID 30250811
[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 56559909

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate (CID 86914619) is [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate is Cc1nc2ccccc2cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate?
The InChIKey is SDHIQODTULNWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-14-18(13-15-5-2-3-6-19(15)23-14)22(26)27-17-10-8-16(9-11-17)24-21(25)20-7-4-12-28-20/h2-13H,1H3,(H,24,25).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate?
[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate is sourced from PubChem (CID 86914619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).