methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate

C19H16ClN3O4S — CID 10002061

IUPACmethyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIInChI=1S/C19H16ClN3O4S/c1-27-16(24)9-23-14-5-3-2-4-10(14)6-13(19(23)26)21-17(25)12-7-11-8-15(20)28-18(11)22-12/h2-5,7-8,13,22H,6,9H2,1H3,(H,21,25)
InChIKeyJCZOAHKBYUXOQS-UHFFFAOYSA-N
MW417.87 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate

methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 10002061) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
PubChem CID10002061
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIInChI=1S/C19H16ClN3O4S/c1-27-16(24)9-23-14-5-3-2-4-10(14)6-13(19(23)26)21-17(25)12-7-11-8-15(20)28-18(11)22-12/h2-5,7-8,13,22H,6,9H2,1H3,(H,21,25)
InChIKeyJCZOAHKBYUXOQS-UHFFFAOYSA-N
XLogP2.74
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate (CID 10002061) is methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate is COC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21.
What is the InChIKey of methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is JCZOAHKBYUXOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-27-16(24)9-23-14-5-3-2-4-10(14)6-13(19(23)26)21-17(25)12-7-11-8-15(20)28-18(11)22-12/h2-5,7-8,13,22H,6,9H2,1H3,(H,21,25).
What are the key properties of methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 417.87 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 10002061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).