7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene

C37H41ClF3N3O5S — CID 171568683

About 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene

7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene (PubChem CID 171568683) has the molecular formula C37H41ClF3N3O5S and a molecular weight of 732.27 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene
• PubChem CID: 171568683
• Molecular Formula: C37H41ClF3N3O5S
• Molecular Weight: 732.27 g/mol
• Exact Mass: 731.24
• IUPAC Name: 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene
• SMILES: COC1(C(F)(F)F)CC=CCC(C)C1.Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@@H](C)CC3)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C27H26ClN3O4S.C10H15F3O/c1-14-4-6-22-20(10-14)26(32)31(16(3)30-22)8-9-35-23-7-5-17(28)12-18(23)19-11-15(2)29-24-21(27(33)34)13-36-25(19)24;1-8-5-3-4-6-9(7-8,14-2)10(11,12)13/h5,7,11-14H,4,6,8-10H2,1-3H3,(H,33,34);3-4,8H,5-7H2,1-2H3/t14-;/m0./s1
• InChIKey: XVVZPLRSJXMGRZ-UQKRIMTDSA-N
• XLogP: 9.00
• TPSA: 103.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.27
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene?

The IUPAC name of 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene (CID 171568683) is 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene.

What is the SMILES notation for 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene?

The canonical SMILES for 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene is COC1(C(F)(F)F)CC=CCC(C)C1.Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@@H](C)CC3)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene?

The InChIKey is XVVZPLRSJXMGRZ-UQKRIMTDSA-N. The full InChI is InChI=1S/C27H26ClN3O4S.C10H15F3O/c1-14-4-6-22-20(10-14)26(32)31(16(3)30-22)8-9-35-23-7-5-17(28)12-18(23)19-11-15(2)29-24-21(27(33)34)13-36-25(19)24;1-8-5-3-4-6-9(7-8,14-2)10(11,12)13/h5,7,11-14H,4,6,8-10H2,1-3H3,(H,33,34);3-4,8H,5-7H2,1-2H3/t14-;/m0./s1.

What are the key properties of 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene?

7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene has a molecular weight of 732.27 g/mol, XLogP of 9.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene is sourced from PubChem (CID 171568683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).