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

C26H27N3O3S — CID 661727

IUPACN-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C26H27N3O3S/c1-2-3-6-17-10-12-18(13-11-17)28-23(31)16-33-26-19(15-27)24(22-9-5-14-32-22)25-20(29-26)7-4-8-21(25)30/h5,9-14,24,29H,2-4,6-8,16H2,1H3,(H,28,31)
InChIKeyYIFWQHGMEMTZBQ-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.42
Rot. Bonds8

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

N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (PubChem CID 661727) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
PubChem CID661727
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C26H27N3O3S/c1-2-3-6-17-10-12-18(13-11-17)28-23(31)16-33-26-19(15-27)24(22-9-5-14-32-22)25-20(29-26)7-4-8-21(25)30/h5,9-14,24,29H,2-4,6-8,16H2,1H3,(H,28,31)
InChIKeyYIFWQHGMEMTZBQ-UHFFFAOYSA-N
XLogP5.42
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

4-(furan-2-yl)-2-methyl-5-oxo-N-(o-tolyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
CID 11646235
4-(2-furyl)-2,6-dimethyl-N3,N5-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 21716122
N-(4-cyanophenyl)-3-(5-methylfuran-2-yl)propanamide
CID 729147
N-(4-acetylphenyl)-2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetamide
CID 659988
2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 660029
Ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 661439
5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-6-sulfanylpyridine-3-carboxamide
CID 920217
Isopropyl 2-((3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl)thio)acetate
CID 2833663
3-(4-Ethylanilino)-5-(2-furyl)cyclohex-2-en-1-one
CID 2887084
Ethyl 5-cyano-4-(2-furyl)-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)-2-phenyl-1,4-dihydro-3-pyridinecarboxylate
CID 2941157
butyl 4-{[(2E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino}benzoate
CID 6162538
4-(furan-3-yl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 11610220

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (CID 661727) is N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The InChIKey is YIFWQHGMEMTZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-2-3-6-17-10-12-18(13-11-17)28-23(31)16-33-26-19(15-27)24(22-9-5-14-32-22)25-20(29-26)7-4-8-21(25)30/h5,9-14,24,29H,2-4,6-8,16H2,1H3,(H,28,31).
What are the key properties of N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 461.59 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 661727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).