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

C19H18ClN3O2S2 — CID 10047731

IUPAC2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESCSCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIInChI=1S/C19H18ClN3O2S2/c1-26-7-6-23-15-5-3-2-4-11(15)8-14(19(23)25)21-17(24)13-9-12-10-16(20)27-18(12)22-13/h2-5,9-10,14,22H,6-8H2,1H3,(H,21,24)
InChIKeyIJTLZFBLUNVMEM-UHFFFAOYSA-N
MW419.96 g/mol
LogP3.93
Rot. Bonds5

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

2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 10047731) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID10047731
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESCSCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIInChI=1S/C19H18ClN3O2S2/c1-26-7-6-23-15-5-3-2-4-11(15)8-14(19(23)25)21-17(24)13-9-12-10-16(20)27-18(12)22-13/h2-5,9-10,14,22H,6-8H2,1H3,(H,21,24)
InChIKeyIJTLZFBLUNVMEM-UHFFFAOYSA-N
XLogP3.93
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 10047731) is 2-chloro-N-[1-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is CSCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21.
What is the InChIKey of 2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is IJTLZFBLUNVMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-26-7-6-23-15-5-3-2-4-11(15)8-14(19(23)25)21-17(24)13-9-12-10-16(20)27-18(12)22-13/h2-5,9-10,14,22H,6-8H2,1H3,(H,21,24).
What are the key properties of 2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 419.96 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2-methylsulfanylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 10047731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).