3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride

C29H36ClN3O6S2 — CID 170964325

About 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride

3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 170964325) has the molecular formula C29H36ClN3O6S2 and a molecular weight of 622.21 g/mol. Its IUPAC name is 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride
• PubChem CID: 170964325
• Molecular Formula: C29H36ClN3O6S2
• Molecular Weight: 622.21 g/mol
• Exact Mass: 621.17
• IUPAC Name: 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride
• SMILES: COCCOc1cc2c(cc1-c1cc(N)c(C(=O)O)s1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1.Cl
• InChI: InChI=1S/C29H35N3O6S2.ClH/c1-31-24(19-9-5-3-6-10-19)18-32(20-11-7-4-8-12-20)23-17-25(38-14-13-37-2)21(15-27(23)40(31,35)36)26-16-22(30)28(39-26)29(33)34;/h4,7-8,11-12,15-17,19,24H,3,5-6,9-10,13-14,18,30H2,1-2H3,(H,33,34);1H/t24-;/m0./s1
• InChIKey: IAQPJEOEMRIJJI-JIDHJSLPSA-N
• XLogP: 5.86
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.21
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride?

The IUPAC name of 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride (CID 170964325) is 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride?

The canonical SMILES for 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride is COCCOc1cc2c(cc1-c1cc(N)c(C(=O)O)s1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1.Cl.

What is the InChIKey of 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride?

The InChIKey is IAQPJEOEMRIJJI-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H35N3O6S2.ClH/c1-31-24(19-9-5-3-6-10-19)18-32(20-11-7-4-8-12-20)23-17-25(38-14-13-37-2)21(15-27(23)40(31,35)36)26-16-22(30)28(39-26)29(33)34;/h4,7-8,11-12,15-17,19,24H,3,5-6,9-10,13-14,18,30H2,1-2H3,(H,33,34);1H/t24-;/m0./s1.

What are the key properties of 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride?

3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 622.21 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[(3R)-3-cyclohexyl-7-(2-methoxyethoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 170964325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).