[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate

C18H21N3O8S3 — CID 59231732

IUPAC[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate
SMILESCCN(C(=O)c1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C18H21N3O8S3/c1-3-20(17(22)13-6-4-5-12(8-13)10-29-21(23)24)15-7-11(2)31(25,26)18-14(15)9-16(30-18)32(19,27)28/h4-6,8-9,11,15H,3,7,10H2,1-2H3,(H2,19,27,28)/t11?,15-/m0/s1
InChIKeyOCUVTMAJZFLPMG-MHTVFEQDSA-N
MW503.58 g/mol
LogP1.87
Rot. Bonds7

About [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate

[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate (PubChem CID 59231732) has the molecular formula C18H21N3O8S3 and a molecular weight of 503.58 g/mol. Its IUPAC name is [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate
PubChem CID59231732
Molecular FormulaC18H21N3O8S3
Molecular Weight503.58 g/mol
Exact Mass503.05
IUPAC Name[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate
SMILESCCN(C(=O)c1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C18H21N3O8S3/c1-3-20(17(22)13-6-4-5-12(8-13)10-29-21(23)24)15-7-11(2)31(25,26)18-14(15)9-16(30-18)32(19,27)28/h4-6,8-9,11,15H,3,7,10H2,1-2H3,(H2,19,27,28)/t11?,15-/m0/s1
InChIKeyOCUVTMAJZFLPMG-MHTVFEQDSA-N
XLogP1.87
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate?
The IUPAC name of [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate (CID 59231732) is [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate.
What is the SMILES notation for [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate?
The canonical SMILES for [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate is CCN(C(=O)c1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate?
The InChIKey is OCUVTMAJZFLPMG-MHTVFEQDSA-N. The full InChI is InChI=1S/C18H21N3O8S3/c1-3-20(17(22)13-6-4-5-12(8-13)10-29-21(23)24)15-7-11(2)31(25,26)18-14(15)9-16(30-18)32(19,27)28/h4-6,8-9,11,15H,3,7,10H2,1-2H3,(H2,19,27,28)/t11?,15-/m0/s1.
What are the key properties of [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate?
[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate has a molecular weight of 503.58 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 59231732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).