6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

C29H23ClN4OS — CID 71906220

IUPAC6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESCCOc1cccc(C2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C29H23ClN4OS/c1-2-35-22-11-6-10-20(16-22)26-18-25(27-12-7-15-36-27)33-34(26)29-31-24-14-13-21(30)17-23(24)28(32-29)19-8-4-3-5-9-19/h3-17,26H,2,18H2,1H3
InChIKeyBEDIOMSTAAYNKD-UHFFFAOYSA-N
MW511.05 g/mol
LogP7.77
Rot. Bonds6

About 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (PubChem CID 71906220) has the molecular formula C29H23ClN4OS and a molecular weight of 511.05 g/mol. Its IUPAC name is 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

Molecular Properties

Compound Name6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
PubChem CID71906220
Molecular FormulaC29H23ClN4OS
Molecular Weight511.05 g/mol
Exact Mass510.13
IUPAC Name6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESCCOc1cccc(C2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C29H23ClN4OS/c1-2-35-22-11-6-10-20(16-22)26-18-25(27-12-7-15-36-27)33-34(26)29-31-24-14-13-21(30)17-23(24)28(32-29)19-8-4-3-5-9-19/h3-17,26H,2,18H2,1H3
InChIKeyBEDIOMSTAAYNKD-UHFFFAOYSA-N
XLogP7.77
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The IUPAC name of 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (CID 71906220) is 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.
What is the SMILES notation for 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The canonical SMILES for 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is CCOc1cccc(C2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1.
What is the InChIKey of 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The InChIKey is BEDIOMSTAAYNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4OS/c1-2-35-22-11-6-10-20(16-22)26-18-25(27-12-7-15-36-27)33-34(26)29-31-24-14-13-21(30)17-23(24)28(32-29)19-8-4-3-5-9-19/h3-17,26H,2,18H2,1H3.
What are the key properties of 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline has a molecular weight of 511.05 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(3-ethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is sourced from PubChem (CID 71906220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).