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

C41H35N5O3S2 — CID 23537566

IUPAC(5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)s1
InChIInChI=1S/C41H35N5O3S2/c1-51(48,49)38-20-19-37(50-38)39(47)29-21-23-45(24-22-29)40-35-25-30(17-18-36(35)42-28-43-40)31-26-44-46(27-31)41(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-20,25-29H,21-24H2,1H3
InChIKeyGKEBKBCEPJKVNN-UHFFFAOYSA-N
MW709.90 g/mol
LogP7.90
Rot. Bonds9

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

(5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone (PubChem CID 23537566) has the molecular formula C41H35N5O3S2 and a molecular weight of 709.90 g/mol. Its IUPAC name is (5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone
PubChem CID23537566
Molecular FormulaC41H35N5O3S2
Molecular Weight709.90 g/mol
Exact Mass709.22
IUPAC Name(5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)s1
InChIInChI=1S/C41H35N5O3S2/c1-51(48,49)38-20-19-37(50-38)39(47)29-21-23-45(24-22-29)40-35-25-30(17-18-36(35)42-28-43-40)31-26-44-46(27-31)41(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-20,25-29H,21-24H2,1H3
InChIKeyGKEBKBCEPJKVNN-UHFFFAOYSA-N
XLogP7.90
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.90
LogP ≤ 57.90
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-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of (5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone (CID 23537566) is (5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for (5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone is CS(=O)(=O)c1ccc(C(=O)C2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)s1.
What is the InChIKey of (5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone?
The InChIKey is GKEBKBCEPJKVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N5O3S2/c1-51(48,49)38-20-19-37(50-38)39(47)29-21-23-45(24-22-29)40-35-25-30(17-18-36(35)42-28-43-40)31-26-44-46(27-31)41(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-20,25-29H,21-24H2,1H3.
What are the key properties of (5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone?
(5-methylsulfonylthiophen-2-yl)-[1-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone has a molecular weight of 709.90 g/mol, XLogP of 7.90, 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-(1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 23537566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).