4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline

C43H30F2N4O2S2 — CID 22031083

IUPAC4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESO=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cc23)s1)C1CC1
InChIInChI=1S/C43H30F2N4O2S2/c44-32-17-20-34(37(45)25-32)41-36(28-16-21-38-35(24-28)42(47-27-46-38)39-22-23-40(52-39)53(50,51)33-18-19-33)26-49(48-41)43(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,20-27,33H,18-19H2
InChIKeyHQRGXYQLGPLWIK-UHFFFAOYSA-N
MW736.87 g/mol
LogP9.94
Rot. Bonds9

About 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline

4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline (PubChem CID 22031083) has the molecular formula C43H30F2N4O2S2 and a molecular weight of 736.87 g/mol. Its IUPAC name is 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline.

Molecular Properties

Compound Name4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
PubChem CID22031083
Molecular FormulaC43H30F2N4O2S2
Molecular Weight736.87 g/mol
Exact Mass736.18
IUPAC Name4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESO=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cc23)s1)C1CC1
InChIInChI=1S/C43H30F2N4O2S2/c44-32-17-20-34(37(45)25-32)41-36(28-16-21-38-35(24-28)42(47-27-46-38)39-22-23-40(52-39)53(50,51)33-18-19-33)26-49(48-41)43(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,20-27,33H,18-19H2
InChIKeyHQRGXYQLGPLWIK-UHFFFAOYSA-N
XLogP9.94
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The IUPAC name of 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline (CID 22031083) is 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline.
What is the SMILES notation for 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The canonical SMILES for 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline is O=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cc23)s1)C1CC1.
What is the InChIKey of 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The InChIKey is HQRGXYQLGPLWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30F2N4O2S2/c44-32-17-20-34(37(45)25-32)41-36(28-16-21-38-35(24-28)42(47-27-46-38)39-22-23-40(52-39)53(50,51)33-18-19-33)26-49(48-41)43(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,20-27,33H,18-19H2.
What are the key properties of 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline has a molecular weight of 736.87 g/mol, XLogP of 9.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline is sourced from PubChem (CID 22031083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).