diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate

C24H30N2O7S — CID 90287245

IUPACdiethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2ccc(OC)cc2OC)sc2c1CCCC2C(=O)OCC
InChIInChI=1S/C24H30N2O7S/c1-5-32-22(27)17-9-7-8-16-19(23(28)33-6-2)21(34-20(16)17)26-24(29)25-13-14-10-11-15(30-3)12-18(14)31-4/h10-12,17H,5-9,13H2,1-4H3,(H2,25,26,29)
InChIKeyOQDALWJYHVDLCW-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.25
Rot. Bonds9

About diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate

diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate (PubChem CID 90287245) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate
PubChem CID90287245
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Namediethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2ccc(OC)cc2OC)sc2c1CCCC2C(=O)OCC
InChIInChI=1S/C24H30N2O7S/c1-5-32-22(27)17-9-7-8-16-19(23(28)33-6-2)21(34-20(16)17)26-24(29)25-13-14-10-11-15(30-3)12-18(14)31-4/h10-12,17H,5-9,13H2,1-4H3,(H2,25,26,29)
InChIKeyOQDALWJYHVDLCW-UHFFFAOYSA-N
XLogP4.25
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2699071
ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
CID 146278898
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
1-(4-chlorophenyl)-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 110774913
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
1-butyl-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 47277958
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1115383
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
diethyl (4R)-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate
CID 1234216

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate?
The IUPAC name of diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate (CID 90287245) is diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate?
The canonical SMILES for diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate is CCOC(=O)c1c(NC(=O)NCc2ccc(OC)cc2OC)sc2c1CCCC2C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate?
The InChIKey is OQDALWJYHVDLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-5-32-22(27)17-9-7-8-16-19(23(28)33-6-2)21(34-20(16)17)26-24(29)25-13-14-10-11-15(30-3)12-18(14)31-4/h10-12,17H,5-9,13H2,1-4H3,(H2,25,26,29).
What are the key properties of diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate?
diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate has a molecular weight of 490.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate is sourced from PubChem (CID 90287245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).