ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate

C29H30N2O4S — CID 42583882

IUPACethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)C(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)S[C@@H]2CCCC[C@H]12
InChIInChI=1S/C29H30N2O4S/c1-3-35-29(34)25-21-14-8-10-16-23(21)36-28(25)30-27(33)26(32)24-18(2)31(17-19-11-5-4-6-12-19)22-15-9-7-13-20(22)24/h4-7,9,11-13,15,21,23H,3,8,10,14,16-17H2,1-2H3,(H,30,33)/t21-,23+/m0/s1
InChIKeyXUWGEMNTUQYOBE-JTHBVZDNSA-N
MW502.64 g/mol
LogP5.38
Rot. Bonds7

About ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate

ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate (PubChem CID 42583882) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
PubChem CID42583882
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Nameethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)C(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)S[C@@H]2CCCC[C@H]12
InChIInChI=1S/C29H30N2O4S/c1-3-35-29(34)25-21-14-8-10-16-23(21)36-28(25)30-27(33)26(32)24-18(2)31(17-19-11-5-4-6-12-19)22-15-9-7-13-20(22)24/h4-7,9,11-13,15,21,23H,3,8,10,14,16-17H2,1-2H3,(H,30,33)/t21-,23+/m0/s1
InChIKeyXUWGEMNTUQYOBE-JTHBVZDNSA-N
XLogP5.38
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate (CID 42583882) is ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate is CCOC(=O)C1=C(NC(=O)C(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)S[C@@H]2CCCC[C@H]12.
What is the InChIKey of ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XUWGEMNTUQYOBE-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-3-35-29(34)25-21-14-8-10-16-23(21)36-28(25)30-27(33)26(32)24-18(2)31(17-19-11-5-4-6-12-19)22-15-9-7-13-20(22)24/h4-7,9,11-13,15,21,23H,3,8,10,14,16-17H2,1-2H3,(H,30,33)/t21-,23+/m0/s1.
What are the key properties of ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate?
ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 42583882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).