[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate

C32H35ClN4O5S — CID 69364810

About [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate

[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate (PubChem CID 69364810) has the molecular formula C32H35ClN4O5S and a molecular weight of 623.18 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
• PubChem CID: 69364810
• Molecular Formula: C32H35ClN4O5S
• Molecular Weight: 623.18 g/mol
• Exact Mass: 622.20
• IUPAC Name: [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1sc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCOCC3)c2c1CNCc1ccncc1
• InChI: InChI=1S/C32H35ClN4O5S/c33-24-8-6-23(7-9-24)28-27(22-4-2-1-3-5-22)30-29(37(28)20-26(38)36-14-16-41-17-15-36)25(31(43-30)42-32(39)40)19-35-18-21-10-12-34-13-11-21/h6-13,22,35H,1-5,14-20H2,(H,39,40)
• InChIKey: WYGGZECLDRYLQA-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.18
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate?

The IUPAC name of [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate (CID 69364810) is [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate.

What is the SMILES notation for [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate?

The canonical SMILES for [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate is O=C(O)Oc1sc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCOCC3)c2c1CNCc1ccncc1.

What is the InChIKey of [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate?

The InChIKey is WYGGZECLDRYLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O5S/c33-24-8-6-23(7-9-24)28-27(22-4-2-1-3-5-22)30-29(37(28)20-26(38)36-14-16-41-17-15-36)25(31(43-30)42-32(39)40)19-35-18-21-10-12-34-13-11-21/h6-13,22,35H,1-5,14-20H2,(H,39,40).

What are the key properties of [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate?

[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate has a molecular weight of 623.18 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate is sourced from PubChem (CID 69364810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).