(3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one

C16H26N2O7S3 — CID 148514881

About (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one

(3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one (PubChem CID 148514881) has the molecular formula C16H26N2O7S3 and a molecular weight of 454.59 g/mol. Its IUPAC name is (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one.

Molecular Properties

• Compound Name: (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one
• PubChem CID: 148514881
• Molecular Formula: C16H26N2O7S3
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.09
• IUPAC Name: (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one
• SMILES: CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)O)cc21
• InChI: InChI=1S/C16H26N2O7S3/c1-4-17-13-9-18(6-5-7-25-3)28(23,24)16-12(13)8-15(26-16)27(21,22)10-14(20)11(2)19/h8,11,13,17,19H,4-7,9-10H2,1-3H3/t11-,13-/m0/s1
• InChIKey: MNFVXADQSFOFOG-AAEUAGOBSA-N
• XLogP: 0.16
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one?

The IUPAC name of (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one (CID 148514881) is (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one.

What is the SMILES notation for (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one?

The canonical SMILES for (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)O)cc21.

What is the InChIKey of (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one?

The InChIKey is MNFVXADQSFOFOG-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H26N2O7S3/c1-4-17-13-9-18(6-5-7-25-3)28(23,24)16-12(13)8-15(26-16)27(21,22)10-14(20)11(2)19/h8,11,13,17,19H,4-7,9-10H2,1-3H3/t11-,13-/m0/s1.

What are the key properties of (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one?

(3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one has a molecular weight of 454.59 g/mol, XLogP of 0.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one is sourced from PubChem (CID 148514881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).