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

C33H38N2O6S2 — CID 4307959

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)c2c(C)cc(C)c(C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)c2C)sc2c1CCCC2
InChIInChI=1S/C33H38N2O6S2/c1-6-40-32(38)26-20-12-8-10-14-22(20)42-30(26)34-28(36)24-17(3)16-18(4)25(19(24)5)29(37)35-31-27(33(39)41-7-2)21-13-9-11-15-23(21)43-31/h16H,6-15H2,1-5H3,(H,34,36)(H,35,37)
InChIKeyIJSIJSNDOAJNGD-UHFFFAOYSA-N
MW622.81 g/mol
LogP7.35
Rot. Bonds8

About 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

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 (PubChem CID 4307959) has the molecular formula C33H38N2O6S2 and a molecular weight of 622.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID4307959
Molecular FormulaC33H38N2O6S2
Molecular Weight622.81 g/mol
Exact Mass622.22
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)c2c(C)cc(C)c(C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)c2C)sc2c1CCCC2
InChIInChI=1S/C33H38N2O6S2/c1-6-40-32(38)26-20-12-8-10-14-22(20)42-30(26)34-28(36)24-17(3)16-18(4)25(19(24)5)29(37)35-31-27(33(39)41-7-2)21-13-9-11-15-23(21)43-31/h16H,6-15H2,1-5H3,(H,34,36)(H,35,37)
InChIKeyIJSIJSNDOAJNGD-UHFFFAOYSA-N
XLogP7.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4580647
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19171025
ethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3360440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)c2c(C)cc(C)c(C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)c2C)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is IJSIJSNDOAJNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6S2/c1-6-40-32(38)26-20-12-8-10-14-22(20)42-30(26)34-28(36)24-17(3)16-18(4)25(19(24)5)29(37)35-31-27(33(39)41-7-2)21-13-9-11-15-23(21)43-31/h16H,6-15H2,1-5H3,(H,34,36)(H,35,37).
What are the key properties of 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?
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 has a molecular weight of 622.81 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4307959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).