methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate

C27H30ClN3O4S2 — CID 170963577

About methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate

methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate (PubChem CID 170963577) has the molecular formula C27H30ClN3O4S2 and a molecular weight of 560.14 g/mol. Its IUPAC name is methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate
• PubChem CID: 170963577
• Molecular Formula: C27H30ClN3O4S2
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.14
• IUPAC Name: methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2cc3c(cc2Cl)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)cc1N
• InChI: InChI=1S/C27H30ClN3O4S2/c1-30-23(17-9-5-3-6-10-17)16-31(18-11-7-4-8-12-18)22-14-20(28)19(13-25(22)37(30,33)34)24-15-21(29)26(36-24)27(32)35-2/h4,7-8,11-15,17,23H,3,5-6,9-10,16,29H2,1-2H3/t23-/m0/s1
• InChIKey: FBMFFFPIFQGVCA-QHCPKHFHSA-N
• XLogP: 6.16
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate (CID 170963577) is methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate.

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

The canonical SMILES for methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate is COC(=O)c1sc(-c2cc3c(cc2Cl)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)cc1N.

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

The InChIKey is FBMFFFPIFQGVCA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30ClN3O4S2/c1-30-23(17-9-5-3-6-10-17)16-31(18-11-7-4-8-12-18)22-14-20(28)19(13-25(22)37(30,33)34)24-15-21(29)26(36-24)27(32)35-2/h4,7-8,11-15,17,23H,3,5-6,9-10,16,29H2,1-2H3/t23-/m0/s1.

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

methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate has a molecular weight of 560.14 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate is sourced from PubChem (CID 170963577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).