4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid

C25H25N3O3S — CID 100527458

IUPAC4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1
InChIInChI=1S/C25H25N3O3S/c1-15-14-16(24(29)30)9-10-18(15)20-11-12-21(31-20)23-22(19-8-4-5-13-26-19)27-25(32)28(23)17-6-2-3-7-17/h4-5,8-14,17,22-23H,2-3,6-7H2,1H3,(H,27,32)(H,29,30)/t22-,23-/m0/s1
InChIKeyYQLYQDCJHYDOGD-GOTSBHOMSA-N
MW447.56 g/mol
LogP5.26
Rot. Bonds5

About 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid

4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 100527458) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
PubChem CID100527458
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1
InChIInChI=1S/C25H25N3O3S/c1-15-14-16(24(29)30)9-10-18(15)20-11-12-21(31-20)23-22(19-8-4-5-13-26-19)27-25(32)28(23)17-6-2-3-7-17/h4-5,8-14,17,22-23H,2-3,6-7H2,1H3,(H,27,32)(H,29,30)/t22-,23-/m0/s1
InChIKeyYQLYQDCJHYDOGD-GOTSBHOMSA-N
XLogP5.26
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
CID 133221484
4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100527110
2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
CID 133222822
3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 125078527
(4R,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100527488
methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100528320
1-cyclohexyl-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222816
4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100521337
4-[5-[(4R,5S)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100521322
4-[5-[(4S,5S)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100521314
4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 133208079
(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100527413

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (CID 100527458) is 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1.
What is the InChIKey of 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?
The InChIKey is YQLYQDCJHYDOGD-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-15-14-16(24(29)30)9-10-18(15)20-11-12-21(31-20)23-22(19-8-4-5-13-26-19)27-25(32)28(23)17-6-2-3-7-17/h4-5,8-14,17,22-23H,2-3,6-7H2,1H3,(H,27,32)(H,29,30)/t22-,23-/m0/s1.
What are the key properties of 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?
4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 447.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 100527458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).