[3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate

C18H23N3O9S3 — CID 89093228

About [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate

[3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate (PubChem CID 89093228) has the molecular formula C18H23N3O9S3 and a molecular weight of 521.60 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate.

Molecular Properties

• Compound Name: [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
• PubChem CID: 89093228
• Molecular Formula: C18H23N3O9S3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.06
• IUPAC Name: [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
• SMILES: CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3cccc(CON(O)O)c3)cc21
• InChI: InChI=1S/C18H23N3O9S3/c1-3-19-15-7-11(2)32(25,26)17-14(15)9-16(31-17)33(27,28)20-18(22)30-13-6-4-5-12(8-13)10-29-21(23)24/h4-6,8-9,11,15,19,23-24H,3,7,10H2,1-2H3,(H,20,22)/t11?,15-/m0/s1
• InChIKey: VFFBQQIZTJOYIU-MHTVFEQDSA-N
• XLogP: 1.95
• TPSA: 171.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?

The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate (CID 89093228) is [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate.

What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?

The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate is CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3cccc(CON(O)O)c3)cc21.

What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?

The InChIKey is VFFBQQIZTJOYIU-MHTVFEQDSA-N. The full InChI is InChI=1S/C18H23N3O9S3/c1-3-19-15-7-11(2)32(25,26)17-14(15)9-16(31-17)33(27,28)20-18(22)30-13-6-4-5-12(8-13)10-29-21(23)24/h4-6,8-9,11,15,19,23-24H,3,7,10H2,1-2H3,(H,20,22)/t11?,15-/m0/s1.

What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?

[3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate has a molecular weight of 521.60 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(dihydroxyamino)oxymethyl]phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate is sourced from PubChem (CID 89093228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).