ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate

C25H30N2O4S2 — CID 110503367

IUPACethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCc1c(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OCC)sc2ccccc12
InChIInChI=1S/C25H30N2O4S2/c1-6-12-17-16-13-10-11-14-18(16)32-21(17)22(28)26-23-19(25(30)31-9-4)15(5)20(33-23)24(29)27(7-2)8-3/h10-11,13-14H,6-9,12H2,1-5H3,(H,26,28)
InChIKeyUVKVWMXGXNGCTI-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.13
Rot. Bonds9

About ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 110503367) has the molecular formula C25H30N2O4S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID110503367
Molecular FormulaC25H30N2O4S2
Molecular Weight486.66 g/mol
Exact Mass486.16
IUPAC Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCc1c(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OCC)sc2ccccc12
InChIInChI=1S/C25H30N2O4S2/c1-6-12-17-16-13-10-11-14-18(16)32-21(17)22(28)26-23-19(25(30)31-9-4)15(5)20(33-23)24(29)27(7-2)8-3/h10-11,13-14H,6-9,12H2,1-5H3,(H,26,28)
InChIKeyUVKVWMXGXNGCTI-UHFFFAOYSA-N
XLogP6.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503276
ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503357
ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4224886
4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503290
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4148218
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503326
ethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 28693708
methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834
methyl 5-(diethylcarbamoyl)-2-[(2-ethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3268263

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate (CID 110503367) is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate is CCCc1c(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OCC)sc2ccccc12.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is UVKVWMXGXNGCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S2/c1-6-12-17-16-13-10-11-14-18(16)32-21(17)22(28)26-23-19(25(30)31-9-4)15(5)20(33-23)24(29)27(7-2)8-3/h10-11,13-14H,6-9,12H2,1-5H3,(H,26,28).
What are the key properties of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 6.13, 9 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-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 110503367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).