ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H25NO5S2 — CID 66486008

IUPACethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2cc(C)c(C)cc2OC)sc2c1CCCC2
InChIInChI=1S/C20H25NO5S2/c1-5-26-20(22)18-14-8-6-7-9-16(14)27-19(18)21-28(23,24)17-11-13(3)12(2)10-15(17)25-4/h10-11,21H,5-9H2,1-4H3
InChIKeyOBWUASNWJAVHIA-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 66486008) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID66486008
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Nameethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2cc(C)c(C)cc2OC)sc2c1CCCC2
InChIInChI=1S/C20H25NO5S2/c1-5-26-20(22)18-14-8-6-7-9-16(14)27-19(18)21-28(23,24)17-11-13(3)12(2)10-15(17)25-4/h10-11,21H,5-9H2,1-4H3
InChIKeyOBWUASNWJAVHIA-UHFFFAOYSA-N
XLogP4.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100690624
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35539470
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 177262103
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
methyl 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239666
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2106313
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19579229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 66486008) is ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2cc(C)c(C)cc2OC)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OBWUASNWJAVHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-5-26-20(22)18-14-8-6-7-9-16(14)27-19(18)21-28(23,24)17-11-13(3)12(2)10-15(17)25-4/h10-11,21H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 66486008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).