ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate

C32H44N4O6S2 — CID 167706585

IUPACethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
SMILESCCOC(=O)C1CCCc2c1sc(N)c2C(=O)NCC1CC1.CCOC(=O)C1CCc2sc(N)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/2C16H22N2O3S/c1-2-21-16(20)10-5-6-12-11(7-10)13(14(17)22-12)15(19)18-8-9-3-4-9;1-2-21-16(20)11-5-3-4-10-12(14(17)22-13(10)11)15(19)18-8-9-6-7-9/h9-10H,2-8,17H2,1H3,(H,18,19);9,11H,2-8,17H2,1H3,(H,18,19)
InChIKeyZEMOUXWLHVXYQC-UHFFFAOYSA-N
MW644.86 g/mol
LogP4.59
Rot. Bonds10

About ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate

ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate (PubChem CID 167706585) has the molecular formula C32H44N4O6S2 and a molecular weight of 644.86 g/mol. Its IUPAC name is ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
PubChem CID167706585
Molecular FormulaC32H44N4O6S2
Molecular Weight644.86 g/mol
Exact Mass644.27
IUPAC Nameethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
SMILESCCOC(=O)C1CCCc2c1sc(N)c2C(=O)NCC1CC1.CCOC(=O)C1CCc2sc(N)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/2C16H22N2O3S/c1-2-21-16(20)10-5-6-12-11(7-10)13(14(17)22-12)15(19)18-8-9-3-4-9;1-2-21-16(20)11-5-3-4-10-12(14(17)22-13(10)11)15(19)18-8-9-6-7-9/h9-10H,2-8,17H2,1H3,(H,18,19);9,11H,2-8,17H2,1H3,(H,18,19)
InChIKeyZEMOUXWLHVXYQC-UHFFFAOYSA-N
XLogP4.59
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.86
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-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-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate?
The IUPAC name of ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate (CID 167706585) is ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate.
What is the SMILES notation for ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate?
The canonical SMILES for ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate is CCOC(=O)C1CCCc2c1sc(N)c2C(=O)NCC1CC1.CCOC(=O)C1CCc2sc(N)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate?
The InChIKey is ZEMOUXWLHVXYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22N2O3S/c1-2-21-16(20)10-5-6-12-11(7-10)13(14(17)22-12)15(19)18-8-9-3-4-9;1-2-21-16(20)11-5-3-4-10-12(14(17)22-13(10)11)15(19)18-8-9-6-7-9/h9-10H,2-8,17H2,1H3,(H,18,19);9,11H,2-8,17H2,1H3,(H,18,19).
What are the key properties of ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate?
ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate has a molecular weight of 644.86 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate is sourced from PubChem (CID 167706585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).