cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid

C20H25NO2S — CID 178174462

About cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid (PubChem CID 178174462) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid
• PubChem CID: 178174462
• Molecular Formula: C20H25NO2S
• Molecular Weight: 343.49 g/mol
• Exact Mass: 343.16
• IUPAC Name: cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid
• SMILES: CC(C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)O)C3)s2)c1
• InChI: InChI=1S/C20H25NO2S/c1-13(2)14-4-3-5-15(10-14)19-9-8-18(24-19)12-21-17-7-6-16(11-17)20(22)23/h3-5,8-10,13,16-17,21H,6-7,11-12H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: KSTHEYFWYURSSD-SJORKVTESA-N
• XLogP: 4.88
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid (CID 178174462) is cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid is CC(C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)O)C3)s2)c1.

What is the InChIKey of cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid?

The InChIKey is KSTHEYFWYURSSD-SJORKVTESA-N. The full InChI is InChI=1S/C20H25NO2S/c1-13(2)14-4-3-5-15(10-14)19-9-8-18(24-19)12-21-17-7-6-16(11-17)20(22)23/h3-5,8-10,13,16-17,21H,6-7,11-12H2,1-2H3,(H,22,23)/t16-,17+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid?

cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 178174462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).