(1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C26H28N2O4S — CID 51705757

About (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51705757) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 51705757
• Molecular Formula: C26H28N2O4S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.18
• IUPAC Name: (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@H]3C4)sc3c2CCCCC3)c1
• InChI: InChI=1S/C26H28N2O4S/c1-14-6-5-7-17(12-14)27-24(30)22-18-8-3-2-4-9-19(18)33-25(22)28-23(29)20-15-10-11-16(13-15)21(20)26(31)32/h5-7,10-12,15-16,20-21H,2-4,8-9,13H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t15-,16+,20+,21+/m1/s1
• InChIKey: QAXFTQRBJCFMKX-ALGWMNEGSA-N
• XLogP: 5.04
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51705757) is (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@H]3C4)sc3c2CCCCC3)c1.

What is the InChIKey of (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is QAXFTQRBJCFMKX-ALGWMNEGSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-14-6-5-7-17(12-14)27-24(30)22-18-8-3-2-4-9-19(18)33-25(22)28-23(29)20-15-10-11-16(13-15)21(20)26(31)32/h5-7,10-12,15-16,20-21H,2-4,8-9,13H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t15-,16+,20+,21+/m1/s1.

What are the key properties of (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 464.59 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51705757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).