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

C19H18ClN3O4S2 — CID 175253476

IUPAC2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide
SMILESCS(=O)(=O)CCN1C(=O)C(n2c(C(N)=O)cc3cc(Cl)sc32)Cc2ccccc21
InChIInChI=1S/C19H18ClN3O4S2/c1-29(26,27)7-6-22-13-5-3-2-4-11(13)8-15(18(22)25)23-14(17(21)24)9-12-10-16(20)28-19(12)23/h2-5,9-10,15H,6-8H2,1H3,(H2,21,24)
InChIKeyVPNHXJPGLXPKNY-UHFFFAOYSA-N
MW451.96 g/mol
LogP2.63
Rot. Bonds5

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

2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 175253476) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID175253476
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC Name2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide
SMILESCS(=O)(=O)CCN1C(=O)C(n2c(C(N)=O)cc3cc(Cl)sc32)Cc2ccccc21
InChIInChI=1S/C19H18ClN3O4S2/c1-29(26,27)7-6-22-13-5-3-2-4-11(13)8-15(18(22)25)23-14(17(21)24)9-12-10-16(20)28-19(12)23/h2-5,9-10,15H,6-8H2,1H3,(H2,21,24)
InChIKeyVPNHXJPGLXPKNY-UHFFFAOYSA-N
XLogP2.63
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide (CID 175253476) is 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide is CS(=O)(=O)CCN1C(=O)C(n2c(C(N)=O)cc3cc(Cl)sc32)Cc2ccccc21.
What is the InChIKey of 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is VPNHXJPGLXPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c1-29(26,27)7-6-22-13-5-3-2-4-11(13)8-15(18(22)25)23-14(17(21)24)9-12-10-16(20)28-19(12)23/h2-5,9-10,15H,6-8H2,1H3,(H2,21,24).
What are the key properties of 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide?
2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 451.96 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 175253476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).