N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide

C28H29N3O3S — CID 4197560

IUPACN-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
SMILESCC(C)COc1cccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c3ccccc3n2)c1
InChIInChI=1S/C28H29N3O3S/c1-16(2)15-34-19-9-7-8-18(12-19)24-13-21(20-10-5-6-11-23(20)30-24)27(33)31-28-22(26(29)32)14-25(35-28)17(3)4/h5-14,16-17H,15H2,1-4H3,(H2,29,32)(H,31,33)
InChIKeyLWPLAUGBJSHTFX-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.47
Rot. Bonds8

About N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide

N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide (PubChem CID 4197560) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
PubChem CID4197560
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
SMILESCC(C)COc1cccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c3ccccc3n2)c1
InChIInChI=1S/C28H29N3O3S/c1-16(2)15-34-19-9-7-8-18(12-19)24-13-21(20-10-5-6-11-23(20)30-24)27(33)31-28-22(26(29)32)14-25(35-28)17(3)4/h5-14,16-17H,15H2,1-4H3,(H2,29,32)(H,31,33)
InChIKeyLWPLAUGBJSHTFX-UHFFFAOYSA-N
XLogP6.47
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
CID 995273
N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 5082974
1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea
CID 11838247
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 17384750
2-(3-ethoxyphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 1011517
2-(3-propan-2-yloxyphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 2220820
[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]-morpholin-4-ylmethanone
CID 1023123
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 17384714
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

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide (CID 4197560) is N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide is CC(C)COc1cccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c3ccccc3n2)c1.
What is the InChIKey of N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide?
The InChIKey is LWPLAUGBJSHTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-16(2)15-34-19-9-7-8-18(12-19)24-13-21(20-10-5-6-11-23(20)30-24)27(33)31-28-22(26(29)32)14-25(35-28)17(3)4/h5-14,16-17H,15H2,1-4H3,(H2,29,32)(H,31,33).
What are the key properties of N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide?
N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 4197560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).