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

C15H23IN2O6S3 — CID 59231747

IUPAC4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)OCCCCI)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C15H23IN2O6S3/c1-3-18(15(19)24-7-5-4-6-16)12-8-10(2)26(20,21)14-11(12)9-13(25-14)27(17,22)23/h9-10,12H,3-8H2,1-2H3,(H2,17,22,23)/t10?,12-/m0/s1
InChIKeyKIHICMGYVZPBCH-KFJBMODSSA-N
MW550.46 g/mol
LogP2.68
Rot. Bonds7

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

4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 59231747) has the molecular formula C15H23IN2O6S3 and a molecular weight of 550.46 g/mol. Its IUPAC name is 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

Compound Name4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
PubChem CID59231747
Molecular FormulaC15H23IN2O6S3
Molecular Weight550.46 g/mol
Exact Mass549.98
IUPAC Name4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)OCCCCI)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C15H23IN2O6S3/c1-3-18(15(19)24-7-5-4-6-16)12-8-10(2)26(20,21)14-11(12)9-13(25-14)27(17,22)23/h9-10,12H,3-8H2,1-2H3,(H2,17,22,23)/t10?,12-/m0/s1
InChIKeyKIHICMGYVZPBCH-KFJBMODSSA-N
XLogP2.68
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The IUPAC name of 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 59231747) is 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.
What is the SMILES notation for 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The canonical SMILES for 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCN(C(=O)OCCCCI)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The InChIKey is KIHICMGYVZPBCH-KFJBMODSSA-N. The full InChI is InChI=1S/C15H23IN2O6S3/c1-3-18(15(19)24-7-5-4-6-16)12-8-10(2)26(20,21)14-11(12)9-13(25-14)27(17,22)23/h9-10,12H,3-8H2,1-2H3,(H2,17,22,23)/t10?,12-/m0/s1.
What are the key properties of 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 550.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 59231747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).