ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate

C20H19ClFNO3S2 — CID 87623660

About ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate

ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate (PubChem CID 87623660) has the molecular formula C20H19ClFNO3S2 and a molecular weight of 439.96 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
• PubChem CID: 87623660
• Molecular Formula: C20H19ClFNO3S2
• Molecular Weight: 439.96 g/mol
• Exact Mass: 439.05
• IUPAC Name: ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1S[C@@H](c2cccc(OC)c2F)c2cc(Cl)ccc2NC1=S
• InChI: InChI=1S/C20H19ClFNO3S2/c1-3-26-17(24)10-16-20(27)23-14-8-7-11(21)9-13(14)19(28-16)12-5-4-6-15(25-2)18(12)22/h4-9,16,19H,3,10H2,1-2H3,(H,23,27)/t16-,19-/m0/s1
• InChIKey: KPVAXHIOCHCQHE-LPHOPBHVSA-N
• XLogP: 5.39
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.96
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?

The IUPAC name of ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate (CID 87623660) is ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate is CCOC(=O)C[C@@H]1S[C@@H](c2cccc(OC)c2F)c2cc(Cl)ccc2NC1=S.

What is the InChIKey of ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?

The InChIKey is KPVAXHIOCHCQHE-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H19ClFNO3S2/c1-3-26-17(24)10-16-20(27)23-14-8-7-11(21)9-13(14)19(28-16)12-5-4-6-15(25-2)18(12)22/h4-9,16,19H,3,10H2,1-2H3,(H,23,27)/t16-,19-/m0/s1.

What are the key properties of ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?

ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate has a molecular weight of 439.96 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate is sourced from PubChem (CID 87623660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).