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

C30H31N3O4S — CID 2862494

IUPACN-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCCCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC)cc4OC)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C30H31N3O4S/c1-4-7-17-10-12-21-26(14-17)38-30(27(21)28(31)34)33-29(35)22-16-24(32-23-9-6-5-8-19(22)23)20-13-11-18(36-2)15-25(20)37-3/h5-6,8-9,11,13,15-17H,4,7,10,12,14H2,1-3H3,(H2,31,34)(H,33,35)
InChIKeyAVEWVKKWRBLLAV-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.24
Rot. Bonds8

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

N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 2862494) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID2862494
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC NameN-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCCCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC)cc4OC)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C30H31N3O4S/c1-4-7-17-10-12-21-26(14-17)38-30(27(21)28(31)34)33-29(35)22-16-24(32-23-9-6-5-8-19(22)23)20-13-11-18(36-2)15-25(20)37-3/h5-6,8-9,11,13,15-17H,4,7,10,12,14H2,1-3H3,(H2,31,34)(H,33,35)
InChIKeyAVEWVKKWRBLLAV-UHFFFAOYSA-N
XLogP6.24
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221090
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4054469
ethyl 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3283675
(6R)-2-[(2,4-dimethoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40579559
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 4049288
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4643965
methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3263320
propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4578167
2-[(4-methoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3611910
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4084570
diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3544060
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4150549

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 2862494) is N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide is CCCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC)cc4OC)nc4ccccc34)c2C(N)=O)C1.
What is the InChIKey of N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is AVEWVKKWRBLLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-4-7-17-10-12-21-26(14-17)38-30(27(21)28(31)34)33-29(35)22-16-24(32-23-9-6-5-8-19(22)23)20-13-11-18(36-2)15-25(20)37-3/h5-6,8-9,11,13,15-17H,4,7,10,12,14H2,1-3H3,(H2,31,34)(H,33,35).
What are the key properties of N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2862494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).