N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide

C29H26N2O3S — CID 1108479

IUPACN-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide
SMILESCOc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3cccs3)c3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C29H26N2O3S/c1-20-19-26(31(22-9-4-3-5-10-22)29(33)27-13-8-18-35-27)24-11-6-7-12-25(24)30(20)28(32)21-14-16-23(34-2)17-15-21/h3-18,20,26H,19H2,1-2H3/t20-,26-/m0/s1
InChIKeyLGVZJFGNTDADCD-FNZWTVRRSA-N
MW482.61 g/mol
LogP6.58
Rot. Bonds5

About N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide

N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide (PubChem CID 1108479) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide
PubChem CID1108479
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC NameN-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide
SMILESCOc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3cccs3)c3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C29H26N2O3S/c1-20-19-26(31(22-9-4-3-5-10-22)29(33)27-13-8-18-35-27)24-11-6-7-12-25(24)30(20)28(32)21-14-16-23(34-2)17-15-21/h3-18,20,26H,19H2,1-2H3/t20-,26-/m0/s1
InChIKeyLGVZJFGNTDADCD-FNZWTVRRSA-N
XLogP6.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-methoxy-N-phenylbenzamide
CID 2319886
(E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
CID 40838810
N-(4-aminophenyl)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 58859767
(E)-N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide;propan-2-ol
CID 44656141
3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid
CID 71029107
methyl 2-[4-[acetyl-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]acetate
CID 68921236
N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide
CID 21092894
N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 19576143
N-[(2S,4S)-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7097678
N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 58859658
N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 3108035
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methoxy-N-phenylbenzamide
CID 1041001

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide?
The IUPAC name of N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide (CID 1108479) is N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide is COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3cccs3)c3ccccc3)C[C@@H]2C)cc1.
What is the InChIKey of N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide?
The InChIKey is LGVZJFGNTDADCD-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-20-19-26(31(22-9-4-3-5-10-22)29(33)27-13-8-18-35-27)24-11-6-7-12-25(24)30(20)28(32)21-14-16-23(34-2)17-15-21/h3-18,20,26H,19H2,1-2H3/t20-,26-/m0/s1.
What are the key properties of N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide?
N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 1108479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).