6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid

C33H37N3O2S — CID 143615732

About 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 143615732) has the molecular formula C33H37N3O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 143615732
• Molecular Formula: C33H37N3O2S
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.26
• IUPAC Name: 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: C=C(C)/C(=N\C=C/C)c1ccc2c(C)c(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3CCC)ccc2n1
• InChI: InChI=1S/C33H37N3O2S/c1-6-17-34-30(20(3)4)26-16-13-23-21(5)24(14-15-25(23)35-26)31-29(22-11-9-8-10-12-22)32-27(36(31)18-7-2)19-28(39-32)33(37)38/h6,13-17,19,22H,3,7-12,18H2,1-2,4-5H3,(H,37,38)/b17-6-,34-30+
• InChIKey: JKPWJBDMQHTMGN-OJUMOONLSA-N
• XLogP: 9.28
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 143615732) is 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid is C=C(C)/C(=N\C=C/C)c1ccc2c(C)c(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3CCC)ccc2n1.

What is the InChIKey of 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is JKPWJBDMQHTMGN-OJUMOONLSA-N. The full InChI is InChI=1S/C33H37N3O2S/c1-6-17-34-30(20(3)4)26-16-13-23-21(5)24(14-15-25(23)35-26)31-29(22-11-9-8-10-12-22)32-27(36(31)18-7-2)19-28(39-32)33(37)38/h6,13-17,19,22H,3,7-12,18H2,1-2,4-5H3,(H,37,38)/b17-6-,34-30+.

What are the key properties of 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid?

6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 539.75 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 143615732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).