N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide

C33H37N3O3S — CID 3441298

IUPACN-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C33H37N3O3S/c1-6-33(4,5)21-13-16-24-28(17-21)40-32(29(24)30(34)37)36-31(38)25-18-27(35-26-10-8-7-9-23(25)26)20-11-14-22(15-12-20)39-19(2)3/h7-12,14-15,18-19,21H,6,13,16-17H2,1-5H3,(H2,34,37)(H,36,38)
InChIKeyXHJORJBHCZEDEP-UHFFFAOYSA-N
MW555.74 g/mol
LogP7.64
Rot. Bonds8

About N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide

N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide (PubChem CID 3441298) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide
PubChem CID3441298
Molecular FormulaC33H37N3O3S
Molecular Weight555.74 g/mol
Exact Mass555.26
IUPAC NameN-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C33H37N3O3S/c1-6-33(4,5)21-13-16-24-28(17-21)40-32(29(24)30(34)37)36-31(38)25-18-27(35-26-10-8-7-9-23(25)26)20-11-14-22(15-12-20)39-19(2)3/h7-12,14-15,18-19,21H,6,13,16-17H2,1-5H3,(H2,34,37)(H,36,38)
InChIKeyXHJORJBHCZEDEP-UHFFFAOYSA-N
XLogP7.64
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide with MolForge

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Related Compounds

methyl 6-tert-butyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188526
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 28924773
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4054469
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5183448
ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4606689
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 2163493
methyl 2-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188665
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4084570
ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2162733
methyl 6-tert-butyl-2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991577
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713

Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide (CID 3441298) is N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc34)c2C(N)=O)C1.
What is the InChIKey of N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The InChIKey is XHJORJBHCZEDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3S/c1-6-33(4,5)21-13-16-24-28(17-21)40-32(29(24)30(34)37)36-31(38)25-18-27(35-26-10-8-7-9-23(25)26)20-11-14-22(15-12-20)39-19(2)3/h7-12,14-15,18-19,21H,6,13,16-17H2,1-5H3,(H2,34,37)(H,36,38).
What are the key properties of N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide?
N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide has a molecular weight of 555.74 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3441298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).