cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C18H18FNO3S — CID 120678273

IUPACcis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCC1=C(SC(=C1)C(=O)N[C@H]2CC[C@H](C2)C(=O)O)C3=CC=C(C=C3)F
InChIInChI=1S/C18H18FNO3S/c1-10-8-15(24-16(10)11-2-5-13(19)6-3-11)17(21)20-14-7-4-12(9-14)18(22)23/h2-3,5-6,8,12,14H,4,7,9H2,1H3,(H,20,21)(H,22,23)/t12-,14+/m1/s1
InChIKeyUTPAHIJJVYKNQW-OCCSQVGLSA-N
MW347.40 g/mol
LogP3.80
Rot. Bonds4

About cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678273) has the molecular formula C18H18FNO3S and a molecular weight of 347.40 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678273
Molecular FormulaC18H18FNO3S
Molecular Weight347.40 g/mol
Exact Mass347.10
IUPAC Namecis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCC1=C(SC(=C1)C(=O)N[C@H]2CC[C@H](C2)C(=O)O)C3=CC=C(C=C3)F
InChIInChI=1S/C18H18FNO3S/c1-10-8-15(24-16(10)11-2-5-13(19)6-3-11)17(21)20-14-7-4-12(9-14)18(22)23/h2-3,5-6,8,12,14H,4,7,9H2,1H3,(H,20,21)(H,22,23)/t12-,14+/m1/s1
InChIKeyUTPAHIJJVYKNQW-OCCSQVGLSA-N
XLogP3.80
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity481

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678273) is cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid is CC1=C(SC(=C1)C(=O)N[C@H]2CC[C@H](C2)C(=O)O)C3=CC=C(C=C3)F.
What is the InChIKey of cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is UTPAHIJJVYKNQW-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-10-8-15(24-16(10)11-2-5-13(19)6-3-11)17(21)20-14-7-4-12(9-14)18(22)23/h2-3,5-6,8,12,14H,4,7,9H2,1H3,(H,20,21)(H,22,23)/t12-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 347.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).