4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid

C16H18N2O4S2 — CID 138001482

IUPAC4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CN(CC2CC2)S(=O)(=O)c2csc(C(=O)O)c2)cn1
InChIInChI=1S/C16H18N2O4S2/c1-11-2-3-13(7-17-11)9-18(8-12-4-5-12)24(21,22)14-6-15(16(19)20)23-10-14/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,19,20)
InChIKeyXOLJIOADGPWKRS-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.75
Rot. Bonds7

About 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid

4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 138001482) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID138001482
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CN(CC2CC2)S(=O)(=O)c2csc(C(=O)O)c2)cn1
InChIInChI=1S/C16H18N2O4S2/c1-11-2-3-13(7-17-11)9-18(8-12-4-5-12)24(21,22)14-6-15(16(19)20)23-10-14/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,19,20)
InChIKeyXOLJIOADGPWKRS-UHFFFAOYSA-N
XLogP2.75
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-{[3-(1H-pyrrol-1-yl)phenyl]sulfamoyl}thiophene-2-carboxylic acid
CID 51117362
Methyl 3-[3-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 24817068
3-{[(5-Pyridin-2-yl-2-thienyl)sulfonyl]amino}benzoic acid
CID 56942025
2-({Cyclopropyl[(3-methyl-2-thienyl)methyl]amino}methyl)nicotinic acid
CID 50950705
2-({Methyl[(3-methyl-2-thienyl)methyl]amino}methyl)nicotinic acid
CID 50963708
2-{[Cyclopropyl(3-thienylmethyl)amino]methyl}nicotinic acid
CID 50969544
2-{[4-Hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}thiophene-3-sulfonamide
CID 56749707
3-(3-Methyl-2-thienyl)-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid
CID 56874864
(E)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid
CID 2381990
Methyl 4-{[(pyridin-3-yl)methyl][2-(thiophen-2-yl)ethyl]sulfamoyl}benzoate
CID 71796638
methyl 3-(N-((2-(thiophen-2-yl)pyridin-3-yl)methyl)sulfamoyl)thiophene-2-carboxylate
CID 91625862
methyl 4-(N-((2-(thiophen-2-yl)pyridin-4-yl)methyl)sulfamoyl)benzoate
CID 91630402

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid (CID 138001482) is 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid is Cc1ccc(CN(CC2CC2)S(=O)(=O)c2csc(C(=O)O)c2)cn1.
What is the InChIKey of 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is XOLJIOADGPWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-11-2-3-13(7-17-11)9-18(8-12-4-5-12)24(21,22)14-6-15(16(19)20)23-10-14/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,19,20).
What are the key properties of 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl-[(6-methyl-3-pyridinyl)methyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 138001482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).