ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H35N3O6S2 — CID 4982907

IUPACethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc(OC)c(OC)c3)c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C32H35N3O6S2/c1-4-41-32(38)29-22-10-6-8-12-26(22)43-31(29)34-28(36)19-42-27-18-35(23-11-7-5-9-21(23)27)16-15-33-30(37)20-13-14-24(39-2)25(17-20)40-3/h5,7,9,11,13-14,17-18H,4,6,8,10,12,15-16,19H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyXDCUVRFDHJLEOG-UHFFFAOYSA-N
MW621.78 g/mol
LogP5.94
Rot. Bonds12

About ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4982907) has the molecular formula C32H35N3O6S2 and a molecular weight of 621.78 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4982907
Molecular FormulaC32H35N3O6S2
Molecular Weight621.78 g/mol
Exact Mass621.20
IUPAC Nameethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc(OC)c(OC)c3)c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C32H35N3O6S2/c1-4-41-32(38)29-22-10-6-8-12-26(22)43-31(29)34-28(36)19-42-27-18-35(23-11-7-5-9-21(23)27)16-15-33-30(37)20-13-14-24(39-2)25(17-20)40-3/h5,7,9,11,13-14,17-18H,4,6,8,10,12,15-16,19H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyXDCUVRFDHJLEOG-UHFFFAOYSA-N
XLogP5.94
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4982907) is ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc(OC)c(OC)c3)c3ccccc23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XDCUVRFDHJLEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6S2/c1-4-41-32(38)29-22-10-6-8-12-26(22)43-31(29)34-28(36)19-42-27-18-35(23-11-7-5-9-21(23)27)16-15-33-30(37)20-13-14-24(39-2)25(17-20)40-3/h5,7,9,11,13-14,17-18H,4,6,8,10,12,15-16,19H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 621.78 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4982907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).