methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

C24H32N2O8S6 — CID 134460599

About methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 134460599) has the molecular formula C24H32N2O8S6 and a molecular weight of 668.93 g/mol. Its IUPAC name is methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
• PubChem CID: 134460599
• Molecular Formula: C24H32N2O8S6
• Molecular Weight: 668.93 g/mol
• Exact Mass: 668.05
• IUPAC Name: methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
• SMILES: CCN(C(=O)OC)C1C[C@H](C)S(=O)(=O)c2sc(SSc3cc4c(s3)S(=O)(=O)[C@@H](C)C[C@@H]4N(CC)C(=O)OC)cc21
• InChI: InChI=1S/C24H32N2O8S6/c1-7-25(23(27)33-5)17-9-13(3)39(29,30)21-15(17)11-19(35-21)37-38-20-12-16-18(26(8-2)24(28)34-6)10-14(4)40(31,32)22(16)36-20/h11-14,17-18H,7-10H2,1-6H3/t13-,14-,17-,18?/m0/s1
• InChIKey: MYVUACXMZJFADZ-RDAOOHMSSA-N
• XLogP: 6.00
• TPSA: 127.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.93
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?

The IUPAC name of methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 134460599) is methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

What is the SMILES notation for methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?

The canonical SMILES for methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCN(C(=O)OC)C1C[C@H](C)S(=O)(=O)c2sc(SSc3cc4c(s3)S(=O)(=O)[C@@H](C)C[C@@H]4N(CC)C(=O)OC)cc21.

What is the InChIKey of methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?

The InChIKey is MYVUACXMZJFADZ-RDAOOHMSSA-N. The full InChI is InChI=1S/C24H32N2O8S6/c1-7-25(23(27)33-5)17-9-13(3)39(29,30)21-15(17)11-19(35-21)37-38-20-12-16-18(26(8-2)24(28)34-6)10-14(4)40(31,32)22(16)36-20/h11-14,17-18H,7-10H2,1-6H3/t13-,14-,17-,18?/m0/s1.

What are the key properties of methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?

methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 668.93 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 134460599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).