[chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate

C23H26ClN3O5S — CID 87956058

IUPAC[chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate
SMILESCO[C@@]1(C(=O)OC(=O)N(Cl)Cc2ccc(C(=O)N3CCCCc4sccc43)cc2)CCCN1
InChIInChI=1S/C23H26ClN3O5S/c1-31-23(11-4-12-25-23)21(29)32-22(30)27(24)15-16-6-8-17(9-7-16)20(28)26-13-3-2-5-19-18(26)10-14-33-19/h6-10,14,25H,2-5,11-13,15H2,1H3/t23-/m1/s1
InChIKeyATZPPMYVHDVBMM-HSZRJFAPSA-N
MW492.00 g/mol
LogP4.08
Rot. Bonds5

About [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate

[chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate (PubChem CID 87956058) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate
PubChem CID87956058
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name[chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate
SMILESCO[C@@]1(C(=O)OC(=O)N(Cl)Cc2ccc(C(=O)N3CCCCc4sccc43)cc2)CCCN1
InChIInChI=1S/C23H26ClN3O5S/c1-31-23(11-4-12-25-23)21(29)32-22(30)27(24)15-16-6-8-17(9-7-16)20(28)26-13-3-2-5-19-18(26)10-14-33-19/h6-10,14,25H,2-5,11-13,15H2,1H3/t23-/m1/s1
InChIKeyATZPPMYVHDVBMM-HSZRJFAPSA-N
XLogP4.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-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 [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate?
The IUPAC name of [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate (CID 87956058) is [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate is CO[C@@]1(C(=O)OC(=O)N(Cl)Cc2ccc(C(=O)N3CCCCc4sccc43)cc2)CCCN1.
What is the InChIKey of [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate?
The InChIKey is ATZPPMYVHDVBMM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-31-23(11-4-12-25-23)21(29)32-22(30)27(24)15-16-6-8-17(9-7-16)20(28)26-13-3-2-5-19-18(26)10-14-33-19/h6-10,14,25H,2-5,11-13,15H2,1H3/t23-/m1/s1.
What are the key properties of [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate?
[chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate has a molecular weight of 492.00 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 87956058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).