2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid

C16H18ClNO3S — CID 154782789

IUPAC2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid
SMILESCC1(Cc2cc(Cl)cs2)CCCN1Cc1occc1C(=O)O
InChIInChI=1S/C16H18ClNO3S/c1-16(8-12-7-11(17)10-22-12)4-2-5-18(16)9-14-13(15(19)20)3-6-21-14/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,19,20)
InChIKeyBASDRXHBZJUMAI-UHFFFAOYSA-N
MW339.84 g/mol
LogP4.29
Rot. Bonds5

About 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid

2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid (PubChem CID 154782789) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid
PubChem CID154782789
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid
SMILESCC1(Cc2cc(Cl)cs2)CCCN1Cc1occc1C(=O)O
InChIInChI=1S/C16H18ClNO3S/c1-16(8-12-7-11(17)10-22-12)4-2-5-18(16)9-14-13(15(19)20)3-6-21-14/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,19,20)
InChIKeyBASDRXHBZJUMAI-UHFFFAOYSA-N
XLogP4.29
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid with MolForge

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Related Compounds

5-[[(4-Chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166260141
methyl 2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]furan-3-carboxylate
CID 18151848
methyl 2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]furan-3-carboxylate
CID 18151850
methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24555374
methyl 2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]furan-3-carboxylate
CID 32959506
methyl 2-[[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]furan-3-carboxylate
CID 32959509
Methyl 5-[[(5-chlorothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34482245
Methyl 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43432637
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)furan-3-carboxylic acid
CID 43477698
2-[[Methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid
CID 43527680
2-Methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid
CID 43527681
2-[[Methyl(thiophen-3-ylmethyl)amino]methyl]furan-3-carboxylic acid
CID 43528364

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid (CID 154782789) is 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid is CC1(Cc2cc(Cl)cs2)CCCN1Cc1occc1C(=O)O.
What is the InChIKey of 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid?
The InChIKey is BASDRXHBZJUMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-16(8-12-7-11(17)10-22-12)4-2-5-18(16)9-14-13(15(19)20)3-6-21-14/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid?
2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid has a molecular weight of 339.84 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 154782789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).