(2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C24H27NO6S — CID 44631857

About (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 44631857) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 44631857
• Molecular Formula: C24H27NO6S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.16
• IUPAC Name: (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3C4CCC(O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1
• InChI: InChI=1S/C24H27NO6S/c1-11(2)30-24(29)20-17(14-7-5-12(3)6-8-14)13(4)32-22(20)25-21(26)18-15-9-10-16(31-15)19(18)23(27)28/h5-8,11,15-16,18-19H,9-10H2,1-4H3,(H,25,26)(H,27,28)/t15?,16?,18-,19+/m1/s1
• InChIKey: IMDMMHSHFQTNPS-HWMSQKFYSA-N
• XLogP: 4.41
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 44631857) is (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3C4CCC(O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1.

What is the InChIKey of (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is IMDMMHSHFQTNPS-HWMSQKFYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-11(2)30-24(29)20-17(14-7-5-12(3)6-8-14)13(4)32-22(20)25-21(26)18-15-9-10-16(31-15)19(18)23(27)28/h5-8,11,15-16,18-19H,9-10H2,1-4H3,(H,25,26)(H,27,28)/t15?,16?,18-,19+/m1/s1.

What are the key properties of (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

(2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 44631857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).