N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide

C27H25N3O3S — CID 995273

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)c1
InChIInChI=1S/C27H25N3O3S/c1-2-33-17-9-7-8-16(14-17)22-15-20(18-10-3-5-12-21(18)29-22)26(32)30-27-24(25(28)31)19-11-4-6-13-23(19)34-27/h3,5,7-10,12,14-15H,2,4,6,11,13H2,1H3,(H2,28,31)(H,30,32)
InChIKeyJQPJFVBEERHGNS-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.59
Rot. Bonds6

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide (PubChem CID 995273) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
PubChem CID995273
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)c1
InChIInChI=1S/C27H25N3O3S/c1-2-33-17-9-7-8-16(14-17)22-15-20(18-10-3-5-12-21(18)29-22)26(32)30-27-24(25(28)31)19-11-4-6-13-23(19)34-27/h3,5,7-10,12,14-15H,2,4,6,11,13H2,1H3,(H2,28,31)(H,30,32)
InChIKeyJQPJFVBEERHGNS-UHFFFAOYSA-N
XLogP5.59
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-(3-ethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4249670
methyl 2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17384772
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
CID 5222667
ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 5158728
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801
propyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
2-[(2-phenylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2380625
methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3349826
N-(2,3-dihydro-1H-inden-5-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
CID 1018989

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide (CID 995273) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide is CCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)c1.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is JQPJFVBEERHGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-2-33-17-9-7-8-16(14-17)22-15-20(18-10-3-5-12-21(18)29-22)26(32)30-27-24(25(28)31)19-11-4-6-13-23(19)34-27/h3,5,7-10,12,14-15H,2,4,6,11,13H2,1H3,(H2,28,31)(H,30,32).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 995273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).