3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile

C27H16ClF3N8O2S — CID 164515537

About 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile

3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile (PubChem CID 164515537) has the molecular formula C27H16ClF3N8O2S and a molecular weight of 608.99 g/mol. Its IUPAC name is 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile
• PubChem CID: 164515537
• Molecular Formula: C27H16ClF3N8O2S
• Molecular Weight: 608.99 g/mol
• Exact Mass: 608.08
• IUPAC Name: 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile
• SMILES: Cc1nc2c(F)cc(C(F)F)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(-c3nn[nH]n3)csc12
• InChI: InChI=1S/C27H16ClF3N8O2S/c1-12-34-23-19(29)9-16(25(30)31)17(10-32)21(23)27(40)39(12)6-7-41-20-3-2-13(28)8-15(20)14-4-5-33-22-18(11-42-24(14)22)26-35-37-38-36-26/h2-5,8-9,11,25H,6-7H2,1H3,(H,35,36,37,38)
• InChIKey: ZKTKFQFNAPRWOC-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 135.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.99
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile?

The IUPAC name of 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile (CID 164515537) is 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile.

What is the SMILES notation for 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile?

The canonical SMILES for 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile is Cc1nc2c(F)cc(C(F)F)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(-c3nn[nH]n3)csc12.

What is the InChIKey of 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile?

The InChIKey is ZKTKFQFNAPRWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF3N8O2S/c1-12-34-23-19(29)9-16(25(30)31)17(10-32)21(23)27(40)39(12)6-7-41-20-3-2-13(28)8-15(20)14-4-5-33-22-18(11-42-24(14)22)26-35-37-38-36-26/h2-5,8-9,11,25H,6-7H2,1H3,(H,35,36,37,38).

What are the key properties of 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile?

3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile has a molecular weight of 608.99 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6-(difluoromethyl)-8-fluoro-2-methyl-4-oxoquinazoline-5-carbonitrile is sourced from PubChem (CID 164515537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).