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

C20H20ClN3O4S — CID 10094429

IUPAC2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESO=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C20H20ClN3O4S/c21-17-7-13-6-14(23-19(13)29-17)18(27)22-15-5-12-3-1-2-4-16(12)24(20(15)28)8-11(9-25)10-26/h1-4,6-7,11,15,23,25-26H,5,8-10H2,(H,22,27)
InChIKeyYUYUULPQRYMAKE-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.17
Rot. Bonds6

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

2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 10094429) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID10094429
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESO=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C20H20ClN3O4S/c21-17-7-13-6-14(23-19(13)29-17)18(27)22-15-5-12-3-1-2-4-16(12)24(20(15)28)8-11(9-25)10-26/h1-4,6-7,11,15,23,25-26H,5,8-10H2,(H,22,27)
InChIKeyYUYUULPQRYMAKE-UHFFFAOYSA-N
XLogP2.17
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 10094429) is 2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-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-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1.
What is the InChIKey of 2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is YUYUULPQRYMAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c21-17-7-13-6-14(23-19(13)29-17)18(27)22-15-5-12-3-1-2-4-16(12)24(20(15)28)8-11(9-25)10-26/h1-4,6-7,11,15,23,25-26H,5,8-10H2,(H,22,27).
What are the key properties of 2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 10094429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).