(2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate

C20H13ClN2O4S — CID 31219418

IUPAC(2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESO=C(Nc1ccc(C(=O)OCc2cc3ccccc3nc2Cl)s1)c1ccco1
InChIInChI=1S/C20H13ClN2O4S/c21-18-13(10-12-4-1-2-5-14(12)22-18)11-27-20(25)16-7-8-17(28-16)23-19(24)15-6-3-9-26-15/h1-10H,11H2,(H,23,24)
InChIKeyBSDWKOJGSDGGHV-UHFFFAOYSA-N
MW412.85 g/mol
LogP5.15
Rot. Bonds5

About (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate

(2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 31219418) has the molecular formula C20H13ClN2O4S and a molecular weight of 412.85 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
PubChem CID31219418
Molecular FormulaC20H13ClN2O4S
Molecular Weight412.85 g/mol
Exact Mass412.03
IUPAC Name(2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESO=C(Nc1ccc(C(=O)OCc2cc3ccccc3nc2Cl)s1)c1ccco1
InChIInChI=1S/C20H13ClN2O4S/c21-18-13(10-12-4-1-2-5-14(12)22-18)11-27-20(25)16-7-8-17(28-16)23-19(24)15-6-3-9-26-15/h1-10H,11H2,(H,23,24)
InChIKeyBSDWKOJGSDGGHV-UHFFFAOYSA-N
XLogP5.15
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.85
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18226937
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 55562856
N-[5-[[(2-chlorobenzoyl)amino]carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 51330523
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219375
[2-(2-methylpropylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18149801
2-(4-methylphenoxy)ethyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 46512241
[2-(3-methylbutylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18149797
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219335
N-[5-[(4-chloro-2-fluorophenyl)carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 31302478
methyl 2-[[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]benzoate
CID 134024119
N-[5-(3-methoxypropylcarbamoyl)thiophen-2-yl]furan-2-carboxamide
CID 51330650
N-[5-[1-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 51330570

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate (CID 31219418) is (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate is O=C(Nc1ccc(C(=O)OCc2cc3ccccc3nc2Cl)s1)c1ccco1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The InChIKey is BSDWKOJGSDGGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S/c21-18-13(10-12-4-1-2-5-14(12)22-18)11-27-20(25)16-7-8-17(28-16)23-19(24)15-6-3-9-26-15/h1-10H,11H2,(H,23,24).
What are the key properties of (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
(2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 412.85 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 31219418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).