ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

C30H31N3O4S — CID 4148218

IUPACethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C30H31N3O4S/c1-6-33(7-2)29(35)26-19(5)24(30(36)37-8-3)28(38-26)32-27(34)23-18(4)25(20-14-10-9-11-15-20)31-22-17-13-12-16-21(22)23/h9-17H,6-8H2,1-5H3,(H,32,34)
InChIKeyAXJFDSHDZSYWTJ-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.49
Rot. Bonds8

About ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 4148218) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID4148218
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C30H31N3O4S/c1-6-33(7-2)29(35)26-19(5)24(30(36)37-8-3)28(38-26)32-27(34)23-18(4)25(20-14-10-9-11-15-20)31-22-17-13-12-16-21(22)23/h9-17H,6-8H2,1-5H3,(H,32,34)
InChIKeyAXJFDSHDZSYWTJ-UHFFFAOYSA-N
XLogP6.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-(dimethylcarbamoyl)-2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 3582535
ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4224886
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 3452130
ethyl 2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3457041
ethyl (6S)-6-tert-butyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163262
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503367
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
ethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 28693708
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]acetate
CID 4525423

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (CID 4148218) is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is AXJFDSHDZSYWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-6-33(7-2)29(35)26-19(5)24(30(36)37-8-3)28(38-26)32-27(34)23-18(4)25(20-14-10-9-11-15-20)31-22-17-13-12-16-21(22)23/h9-17H,6-8H2,1-5H3,(H,32,34).
What are the key properties of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4148218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).