2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C23H21N3O4S — CID 660029

IUPAC2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)c1
InChIInChI=1S/C23H21N3O4S/c1-29-15-6-2-5-14(11-15)25-20(28)13-31-23-16(12-24)21(19-9-4-10-30-19)22-17(26-23)7-3-8-18(22)27/h2,4-6,9-11,21,26H,3,7-8,13H2,1H3,(H,25,28)
InChIKeyXSYDKYUDLXFNNP-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.09
Rot. Bonds6

About 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 660029) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID660029
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)c1
InChIInChI=1S/C23H21N3O4S/c1-29-15-6-2-5-14(11-15)25-20(28)13-31-23-16(12-24)21(19-9-4-10-30-19)22-17(26-23)7-3-8-18(22)27/h2,4-6,9-11,21,26H,3,7-8,13H2,1H3,(H,25,28)
InChIKeyXSYDKYUDLXFNNP-UHFFFAOYSA-N
XLogP4.09
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 660029) is 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)c1.
What is the InChIKey of 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is XSYDKYUDLXFNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-29-15-6-2-5-14(11-15)25-20(28)13-31-23-16(12-24)21(19-9-4-10-30-19)22-17(26-23)7-3-8-18(22)27/h2,4-6,9-11,21,26H,3,7-8,13H2,1H3,(H,25,28).
What are the key properties of 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 660029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).