(1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate

C15H12ClNO4S2 — CID 91278988

IUPAC(1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
SMILESCc1c(S(=O)(=O)OC2(C(N)=O)C=CC=C2)sc2ccc(Cl)cc12
InChIInChI=1S/C15H12ClNO4S2/c1-9-11-8-10(16)4-5-12(11)22-13(9)23(19,20)21-15(14(17)18)6-2-3-7-15/h2-8H,1H3,(H2,17,18)
InChIKeyIPUKUFBDENPORA-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.92
Rot. Bonds4

About (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate

(1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate (PubChem CID 91278988) has the molecular formula C15H12ClNO4S2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate.

Molecular Properties

Compound Name(1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
PubChem CID91278988
Molecular FormulaC15H12ClNO4S2
Molecular Weight369.85 g/mol
Exact Mass368.99
IUPAC Name(1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
SMILESCc1c(S(=O)(=O)OC2(C(N)=O)C=CC=C2)sc2ccc(Cl)cc12
InChIInChI=1S/C15H12ClNO4S2/c1-9-11-8-10(16)4-5-12(11)22-13(9)23(19,20)21-15(14(17)18)6-2-3-7-15/h2-8H,1H3,(H2,17,18)
InChIKeyIPUKUFBDENPORA-UHFFFAOYSA-N
XLogP2.92
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
(1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
CID 90747734
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
CID 89104378
N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 12045138

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate?
The IUPAC name of (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate (CID 91278988) is (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate.
What is the SMILES notation for (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate?
The canonical SMILES for (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate is Cc1c(S(=O)(=O)OC2(C(N)=O)C=CC=C2)sc2ccc(Cl)cc12.
What is the InChIKey of (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate?
The InChIKey is IPUKUFBDENPORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4S2/c1-9-11-8-10(16)4-5-12(11)22-13(9)23(19,20)21-15(14(17)18)6-2-3-7-15/h2-8H,1H3,(H2,17,18).
What are the key properties of (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate?
(1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate has a molecular weight of 369.85 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate is sourced from PubChem (CID 91278988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).