methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate

C28H24N4O4S2 — CID 167974925

About methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate

methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate (PubChem CID 167974925) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate
• PubChem CID: 167974925
• Molecular Formula: C28H24N4O4S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.12
• IUPAC Name: methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate
• SMILES: C=CCn1c(SC/C(O)=C(/C(=O)OC)c2nc3ccccc3[nH]2)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C28H24N4O4S2/c1-4-13-32-26(34)22-18(17-11-9-16(2)10-12-17)14-37-25(22)31-28(32)38-15-21(33)23(27(35)36-3)24-29-19-7-5-6-8-20(19)30-24/h4-12,14,33H,1,13,15H2,2-3H3,(H,29,30)/b23-21-
• InChIKey: BDPWDUXSGGFAGF-LNVKXUELSA-N
• XLogP: 5.73
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate?

The IUPAC name of methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate (CID 167974925) is methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate.

What is the SMILES notation for methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate?

The canonical SMILES for methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate is C=CCn1c(SC/C(O)=C(/C(=O)OC)c2nc3ccccc3[nH]2)nc2scc(-c3ccc(C)cc3)c2c1=O.

What is the InChIKey of methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate?

The InChIKey is BDPWDUXSGGFAGF-LNVKXUELSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-4-13-32-26(34)22-18(17-11-9-16(2)10-12-17)14-37-25(22)31-28(32)38-15-21(33)23(27(35)36-3)24-29-19-7-5-6-8-20(19)30-24/h4-12,14,33H,1,13,15H2,2-3H3,(H,29,30)/b23-21-.

What are the key properties of methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate?

methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate has a molecular weight of 544.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate is sourced from PubChem (CID 167974925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).