2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

C18H13ClN4O2S — CID 10452640

IUPAC2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESN#CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIInChI=1S/C18H13ClN4O2S/c19-15-9-11-8-12(22-17(11)26-15)16(24)21-13-7-10-3-1-2-4-14(10)23(6-5-20)18(13)25/h1-4,8-9,13,22H,6-7H2,(H,21,24)
InChIKeyFBJSJDCYJIMOOH-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.09
Rot. Bonds3

About 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 10452640) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID10452640
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESN#CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIInChI=1S/C18H13ClN4O2S/c19-15-9-11-8-12(22-17(11)26-15)16(24)21-13-7-10-3-1-2-4-14(10)23(6-5-20)18(13)25/h1-4,8-9,13,22H,6-7H2,(H,21,24)
InChIKeyFBJSJDCYJIMOOH-UHFFFAOYSA-N
XLogP3.09
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 10452640) is 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is N#CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21.
What is the InChIKey of 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is FBJSJDCYJIMOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c19-15-9-11-8-12(22-17(11)26-15)16(24)21-13-7-10-3-1-2-4-14(10)23(6-5-20)18(13)25/h1-4,8-9,13,22H,6-7H2,(H,21,24).
What are the key properties of 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 384.85 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 10452640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).