2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide

C26H28N4O4S2 — CID 42793846

About 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42793846) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 42793846
• Molecular Formula: C26H28N4O4S2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccco1)c1coc(CSc2nc3sc4c(c3c(=O)n2C2CCCCC2)CCCC4)n1
• InChI: InChI=1S/C26H28N4O4S2/c31-23(27-13-17-9-6-12-33-17)19-14-34-21(28-19)15-35-26-29-24-22(18-10-4-5-11-20(18)36-24)25(32)30(26)16-7-2-1-3-8-16/h6,9,12,14,16H,1-5,7-8,10-11,13,15H2,(H,27,31)
• InChIKey: IVXJDUMKNQIBAV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42793846) is 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1ccco1)c1coc(CSc2nc3sc4c(c3c(=O)n2C2CCCCC2)CCCC4)n1.

What is the InChIKey of 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is IVXJDUMKNQIBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c31-23(27-13-17-9-6-12-33-17)19-14-34-21(28-19)15-35-26-29-24-22(18-10-4-5-11-20(18)36-24)25(32)30(26)16-7-2-1-3-8-16/h6,9,12,14,16H,1-5,7-8,10-11,13,15H2,(H,27,31).

What are the key properties of 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42793846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).