ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C31H32ClN5O5S2 — CID 169261620

About ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 169261620) has the molecular formula C31H32ClN5O5S2 and a molecular weight of 654.21 g/mol. Its IUPAC name is ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• PubChem CID: 169261620
• Molecular Formula: C31H32ClN5O5S2
• Molecular Weight: 654.21 g/mol
• Exact Mass: 653.15
• IUPAC Name: ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• SMILES: CCOC(=O)C[C@@H](c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1ccc2c(nnn2C)c1C
• InChI: InChI=1S/C31H32ClN5O5S2/c1-5-23-17-37(44(39,40)27-13-22(32)15-33-31(27)42-23)16-21-12-20(11-19-9-10-43-30(19)21)25(14-28(38)41-6-2)24-7-8-26-29(18(24)3)34-35-36(26)4/h7-13,15,23,25H,5-6,14,16-17H2,1-4H3/t23-,25+/m1/s1
• InChIKey: REJRUGUKRAOETG-NOZRDPDXSA-N
• XLogP: 5.99
• TPSA: 116.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.21
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The IUPAC name of ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 169261620) is ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The canonical SMILES for ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)C[C@@H](c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1ccc2c(nnn2C)c1C.

What is the InChIKey of ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The InChIKey is REJRUGUKRAOETG-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H32ClN5O5S2/c1-5-23-17-37(44(39,40)27-13-22(32)15-33-31(27)42-23)16-21-12-20(11-19-9-10-43-30(19)21)25(14-28(38)41-6-2)24-7-8-26-29(18(24)3)34-35-36(26)4/h7-13,15,23,25H,5-6,14,16-17H2,1-4H3/t23-,25+/m1/s1.

What are the key properties of ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 654.21 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 169261620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).