3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile

C32H26ClF3N10O2S — CID 164516347

IUPAC3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
SMILESCc1nc2cc(C(F)(F)F)c(N3CCN(C)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(-c3nn[nH]n3)csc12
InChIInChI=1S/C32H26ClF3N10O2S/c1-17-39-24-14-23(32(34,35)36)28(45-9-7-44(2)8-10-45)21(15-37)26(24)31(47)46(17)11-12-48-25-4-3-18(33)13-20(25)19-5-6-38-27-22(16-49-29(19)27)30-40-42-43-41-30/h3-6,13-14,16H,7-12H2,1-2H3,(H,40,41,42,43)
InChIKeyKMSCGERVDIDZMX-UHFFFAOYSA-N
MW707.14 g/mol
LogP5.54
Rot. Bonds7

About 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile

3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile (PubChem CID 164516347) has the molecular formula C32H26ClF3N10O2S and a molecular weight of 707.14 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]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
PubChem CID164516347
Molecular FormulaC32H26ClF3N10O2S
Molecular Weight707.14 g/mol
Exact Mass706.16
IUPAC Name3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
SMILESCc1nc2cc(C(F)(F)F)c(N3CCN(C)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(-c3nn[nH]n3)csc12
InChIInChI=1S/C32H26ClF3N10O2S/c1-17-39-24-14-23(32(34,35)36)28(45-9-7-44(2)8-10-45)21(15-37)26(24)31(47)46(17)11-12-48-25-4-3-18(33)13-20(25)19-5-6-38-27-22(16-49-29(19)27)30-40-42-43-41-30/h3-6,13-14,16H,7-12H2,1-2H3,(H,40,41,42,43)
InChIKeyKMSCGERVDIDZMX-UHFFFAOYSA-N
XLogP5.54
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.14
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-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]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-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]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile (CID 164516347) is 3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-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]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-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]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile is Cc1nc2cc(C(F)(F)F)c(N3CCN(C)CC3)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]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The InChIKey is KMSCGERVDIDZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N10O2S/c1-17-39-24-14-23(32(34,35)36)28(45-9-7-44(2)8-10-45)21(15-37)26(24)31(47)46(17)11-12-48-25-4-3-18(33)13-20(25)19-5-6-38-27-22(16-49-29(19)27)30-40-42-43-41-30/h3-6,13-14,16H,7-12H2,1-2H3,(H,40,41,42,43).
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]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
3-[2-[4-chloro-2-[3-(2H-tetrazol-5-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile has a molecular weight of 707.14 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile is sourced from PubChem (CID 164516347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).