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

C26H15ClF2N8O2S — CID 164515540

IUPAC3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile
SMILESCc1nc2cc(F)c(F)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(-c3nn[nH]n3)csc12
InChIInChI=1S/C26H15ClF2N8O2S/c1-12-32-19-9-18(28)22(29)16(10-30)21(19)26(38)37(12)6-7-39-20-3-2-13(27)8-15(20)14-4-5-31-23-17(11-40-24(14)23)25-33-35-36-34-25/h2-5,8-9,11H,6-7H2,1H3,(H,33,34,35,36)
InChIKeyOWHPEOVIHKLJMW-UHFFFAOYSA-N
MW576.98 g/mol
LogP5.04
Rot. Bonds6

About 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6,7-difluoro-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]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile (PubChem CID 164515540) has the molecular formula C26H15ClF2N8O2S and a molecular weight of 576.98 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]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile
PubChem CID164515540
Molecular FormulaC26H15ClF2N8O2S
Molecular Weight576.98 g/mol
Exact Mass576.07
IUPAC Name3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile
SMILESCc1nc2cc(F)c(F)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(-c3nn[nH]n3)csc12
InChIInChI=1S/C26H15ClF2N8O2S/c1-12-32-19-9-18(28)22(29)16(10-30)21(19)26(38)37(12)6-7-39-20-3-2-13(27)8-15(20)14-4-5-31-23-17(11-40-24(14)23)25-33-35-36-34-25/h2-5,8-9,11H,6-7H2,1H3,(H,33,34,35,36)
InChIKeyOWHPEOVIHKLJMW-UHFFFAOYSA-N
XLogP5.04
TPSA135.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.98
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile with MolForge

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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]-6,7-difluoro-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]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile (CID 164515540) is 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-6,7-difluoro-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]-6,7-difluoro-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]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile is Cc1nc2cc(F)c(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]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile?
The InChIKey is OWHPEOVIHKLJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF2N8O2S/c1-12-32-19-9-18(28)22(29)16(10-30)21(19)26(38)37(12)6-7-39-20-3-2-13(27)8-15(20)14-4-5-31-23-17(11-40-24(14)23)25-33-35-36-34-25/h2-5,8-9,11H,6-7H2,1H3,(H,33,34,35,36).
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]-6,7-difluoro-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]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile has a molecular weight of 576.98 g/mol, XLogP of 5.04, 6 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]-6,7-difluoro-2-methyl-4-oxoquinazoline-5-carbonitrile is sourced from PubChem (CID 164515540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).