(5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone

C42H37N5O3S2 — CID 23537567

IUPAC(5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(N3CCC(C(=O)c4ccc(S(C)(=O)=O)s4)CC3)c2c1
InChIInChI=1S/C42H37N5O3S2/c1-29-36(27-47(45-29)42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34)31-18-19-37-35(26-31)41(44-28-43-37)46-24-22-30(23-25-46)40(48)38-20-21-39(51-38)52(2,49)50/h3-21,26-28,30H,22-25H2,1-2H3
InChIKeyKLHGRFAARUPCAF-UHFFFAOYSA-N
MW723.92 g/mol
LogP8.21
Rot. Bonds9

About (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone

(5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone (PubChem CID 23537567) has the molecular formula C42H37N5O3S2 and a molecular weight of 723.92 g/mol. Its IUPAC name is (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone
PubChem CID23537567
Molecular FormulaC42H37N5O3S2
Molecular Weight723.92 g/mol
Exact Mass723.23
IUPAC Name(5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(N3CCC(C(=O)c4ccc(S(C)(=O)=O)s4)CC3)c2c1
InChIInChI=1S/C42H37N5O3S2/c1-29-36(27-47(45-29)42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34)31-18-19-37-35(26-31)41(44-28-43-37)46-24-22-30(23-25-46)40(48)38-20-21-39(51-38)52(2,49)50/h3-21,26-28,30H,22-25H2,1-2H3
InChIKeyKLHGRFAARUPCAF-UHFFFAOYSA-N
XLogP8.21
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone (CID 23537567) is (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(N3CCC(C(=O)c4ccc(S(C)(=O)=O)s4)CC3)c2c1.
What is the InChIKey of (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone?
The InChIKey is KLHGRFAARUPCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5O3S2/c1-29-36(27-47(45-29)42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34)31-18-19-37-35(26-31)41(44-28-43-37)46-24-22-30(23-25-46)40(48)38-20-21-39(51-38)52(2,49)50/h3-21,26-28,30H,22-25H2,1-2H3.
What are the key properties of (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone?
(5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone has a molecular weight of 723.92 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 23537567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).