methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate

C14H17NO5S2 — CID 100645289

IUPACmethyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2CC=CC[C@H]2C)s1
InChIInChI=1S/C14H17NO5S2/c1-9-5-3-4-6-10(9)13(16)15-22(18,19)12-8-7-11(21-12)14(17)20-2/h3-4,7-10H,5-6H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyAPOHELWMSMIDTQ-NXEZZACHSA-N
MW343.43 g/mol
LogP1.94
Rot. Bonds4

About methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate

methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 100645289) has the molecular formula C14H17NO5S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID100645289
Molecular FormulaC14H17NO5S2
Molecular Weight343.43 g/mol
Exact Mass343.05
IUPAC Namemethyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2CC=CC[C@H]2C)s1
InChIInChI=1S/C14H17NO5S2/c1-9-5-3-4-6-10(9)13(16)15-22(18,19)12-8-7-11(21-12)14(17)20-2/h3-4,7-10H,5-6H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyAPOHELWMSMIDTQ-NXEZZACHSA-N
XLogP1.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate
CID 54552349
methyl 5-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 154752638
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
CID 168792444
trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide
CID 97030426
methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 167188486
5-[(2-methylcyclopentyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63281765
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate
CID 95299833
6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17376307
methyl 5-[(1-cyanocyclobutyl)-cyclopropylsulfamoyl]thiophene-2-carboxylate
CID 99793687
(2S)-N-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 102391409
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 120779175

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate (CID 100645289) is methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2CC=CC[C@H]2C)s1.
What is the InChIKey of methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is APOHELWMSMIDTQ-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17NO5S2/c1-9-5-3-4-6-10(9)13(16)15-22(18,19)12-8-7-11(21-12)14(17)20-2/h3-4,7-10H,5-6H2,1-2H3,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate?
methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 100645289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).