1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea

C28H33FN4O2S — CID 87509898

About 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea

1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea (PubChem CID 87509898) has the molecular formula C28H33FN4O2S and a molecular weight of 508.66 g/mol. Its IUPAC name is 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea
• PubChem CID: 87509898
• Molecular Formula: C28H33FN4O2S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.23
• IUPAC Name: 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea
• SMILES: COc1ccc(CCn2cnc3cc(NC(=S)N[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C28H33FN4O2S/c1-16-22-11-18(28(22,2)3)12-24(16)32-27(36)31-19-6-8-21-25(13-19)30-15-33(26(21)34)10-9-17-5-7-20(35-4)14-23(17)29/h5-8,13-16,18,22,24H,9-12H2,1-4H3,(H2,31,32,36)/t16-,18+,22+,24+/m1/s1
• InChIKey: AUDQMCULSZOJII-IXPCADFXSA-N
• XLogP: 5.14
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea?

The IUPAC name of 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea (CID 87509898) is 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea.

What is the SMILES notation for 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea?

The canonical SMILES for 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea is COc1ccc(CCn2cnc3cc(NC(=S)N[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)ccc3c2=O)c(F)c1.

What is the InChIKey of 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea?

The InChIKey is AUDQMCULSZOJII-IXPCADFXSA-N. The full InChI is InChI=1S/C28H33FN4O2S/c1-16-22-11-18(28(22,2)3)12-24(16)32-27(36)31-19-6-8-21-25(13-19)30-15-33(26(21)34)10-9-17-5-7-20(35-4)14-23(17)29/h5-8,13-16,18,22,24H,9-12H2,1-4H3,(H2,31,32,36)/t16-,18+,22+,24+/m1/s1.

What are the key properties of 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea?

1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea has a molecular weight of 508.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea is sourced from PubChem (CID 87509898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).