5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid

C14H19NO5S2 — CID 87530646

IUPAC5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(S(=O)(=O)O)s2)CC1
InChIInChI=1S/C14H19NO5S2/c1-14(2,3)20-13(16)15-8-6-10(7-9-15)11-4-5-12(21-11)22(17,18)19/h4-6H,7-9H2,1-3H3,(H,17,18,19)
InChIKeyZJSKGMVHCFRUAK-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.02
Rot. Bonds2

About 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid

5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid (PubChem CID 87530646) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
PubChem CID87530646
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(S(=O)(=O)O)s2)CC1
InChIInChI=1S/C14H19NO5S2/c1-14(2,3)20-13(16)15-8-6-10(7-9-15)11-4-5-12(21-11)22(17,18)19/h4-6H,7-9H2,1-3H3,(H,17,18,19)
InChIKeyZJSKGMVHCFRUAK-UHFFFAOYSA-N
XLogP3.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid with MolForge

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Related Compounds

tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
CID 159089140
tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69360335
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156621209
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid?
The IUPAC name of 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid (CID 87530646) is 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid.
What is the SMILES notation for 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid?
The canonical SMILES for 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid is CC(C)(C)OC(=O)N1CC=C(c2ccc(S(=O)(=O)O)s2)CC1.
What is the InChIKey of 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid?
The InChIKey is ZJSKGMVHCFRUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-14(2,3)20-13(16)15-8-6-10(7-9-15)11-4-5-12(21-11)22(17,18)19/h4-6H,7-9H2,1-3H3,(H,17,18,19).
What are the key properties of 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid?
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid has a molecular weight of 345.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid is sourced from PubChem (CID 87530646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).