2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate

C22H21ClN2O4S2 — CID 66806536

IUPAC2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate
SMILESCc1c(S(=O)(=O)NC2=CC(C(=O)OCCn3cccc3)CC=C2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClN2O4S2/c1-15-19-14-17(23)7-8-20(19)30-22(15)31(27,28)24-18-6-4-5-16(13-18)21(26)29-12-11-25-9-2-3-10-25/h2-4,6-10,13-14,16,24H,5,11-12H2,1H3
InChIKeyDGPZXFUSLQSDRS-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.65
Rot. Bonds7

About 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate

2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 66806536) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate
PubChem CID66806536
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Name2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate
SMILESCc1c(S(=O)(=O)NC2=CC(C(=O)OCCn3cccc3)CC=C2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClN2O4S2/c1-15-19-14-17(23)7-8-20(19)30-22(15)31(27,28)24-18-6-4-5-16(13-18)21(26)29-12-11-25-9-2-3-10-25/h2-4,6-10,13-14,16,24H,5,11-12H2,1H3
InChIKeyDGPZXFUSLQSDRS-UHFFFAOYSA-N
XLogP4.65
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
CID 89104378
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952778
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
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-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
CID 67984159
N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 12045138

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate (CID 66806536) is 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate is Cc1c(S(=O)(=O)NC2=CC(C(=O)OCCn3cccc3)CC=C2)sc2ccc(Cl)cc12.
What is the InChIKey of 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is DGPZXFUSLQSDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-15-19-14-17(23)7-8-20(19)30-22(15)31(27,28)24-18-6-4-5-16(13-18)21(26)29-12-11-25-9-2-3-10-25/h2-4,6-10,13-14,16,24H,5,11-12H2,1H3.
What are the key properties of 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate?
2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 66806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).