[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate

C23H34N2O12S3 — CID 160584578

About [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate

[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate (PubChem CID 160584578) has the molecular formula C23H34N2O12S3 and a molecular weight of 626.73 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate
• PubChem CID: 160584578
• Molecular Formula: C23H34N2O12S3
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.13
• IUPAC Name: [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate
• SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc21
• InChI: InChI=1S/C23H34N2O12S3/c1-8-24-17-9-11(2)39(30,31)23-16(17)10-18(38-23)40(32,33)25-19(26)12(3)35-21(28)14(5)37-22(29)15(6)36-20(27)13(4)34-7/h10-15,17,24H,8-9H2,1-7H3,(H,25,26)/t11-,12-,13-,14-,15-,17-/m0/s1
• InChIKey: CYVHCBPBNOZLQV-ADLLZNHASA-N
• XLogP: 0.60
• TPSA: 197.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate?

The IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate (CID 160584578) is [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate.

What is the SMILES notation for [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate?

The canonical SMILES for [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc21.

What is the InChIKey of [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate?

The InChIKey is CYVHCBPBNOZLQV-ADLLZNHASA-N. The full InChI is InChI=1S/C23H34N2O12S3/c1-8-24-17-9-11(2)39(30,31)23-16(17)10-18(38-23)40(32,33)25-19(26)12(3)35-21(28)14(5)37-22(29)15(6)36-20(27)13(4)34-7/h10-15,17,24H,8-9H2,1-7H3,(H,25,26)/t11-,12-,13-,14-,15-,17-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate?

[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate has a molecular weight of 626.73 g/mol, XLogP of 0.60, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methoxypropanoate is sourced from PubChem (CID 160584578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).