3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide

C16H17N3O4S2 — CID 27684841

IUPAC3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3c(s2)CCC3)c1
InChIInChI=1S/C16H17N3O4S2/c1-17-25(22,23)12-6-2-5-11(8-12)15(20)18-19-16(21)14-9-10-4-3-7-13(10)24-14/h2,5-6,8-9,17H,3-4,7H2,1H3,(H,18,20)(H,19,21)
InChIKeyFYJBGRQAITVNTN-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.22
Rot. Bonds4

About 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide

3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide (PubChem CID 27684841) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
PubChem CID27684841
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3c(s2)CCC3)c1
InChIInChI=1S/C16H17N3O4S2/c1-17-25(22,23)12-6-2-5-11(8-12)15(20)18-19-16(21)14-9-10-4-3-7-13(10)24-14/h2,5-6,8-9,17H,3-4,7H2,1H3,(H,18,20)(H,19,21)
InChIKeyFYJBGRQAITVNTN-UHFFFAOYSA-N
XLogP1.22
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
N'-[3-(methylsulfonylmethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26281037
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide
CID 25444396
3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]-N-methylbenzenesulfonamide
CID 4793839
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(3-methoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441649
N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide
CID 27684840
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 24634813
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide (CID 27684841) is 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3c(s2)CCC3)c1.
What is the InChIKey of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide?
The InChIKey is FYJBGRQAITVNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-17-25(22,23)12-6-2-5-11(8-12)15(20)18-19-16(21)14-9-10-4-3-7-13(10)24-14/h2,5-6,8-9,17H,3-4,7H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide?
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide has a molecular weight of 379.46 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 27684841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).