5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide

C31H24FN5O4S2 — CID 23537534

IUPAC5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc(C(=O)CN(C)S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)cc1
InChIInChI=1S/C31H24FN5O4S2/c1-37(17-27(38)19-5-10-23(41-2)11-6-19)43(39,40)29-14-13-28(42-29)31-24-15-21(7-12-26(24)33-18-34-31)25-16-35-36-30(25)20-3-8-22(32)9-4-20/h3-16,18H,17H2,1-2H3,(H,35,36)
InChIKeyRXCGVUCTSYWTCD-UHFFFAOYSA-N
MW613.70 g/mol
LogP6.07
Rot. Bonds9

About 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide

5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 23537534) has the molecular formula C31H24FN5O4S2 and a molecular weight of 613.70 g/mol. Its IUPAC name is 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
PubChem CID23537534
Molecular FormulaC31H24FN5O4S2
Molecular Weight613.70 g/mol
Exact Mass613.13
IUPAC Name5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc(C(=O)CN(C)S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)cc1
InChIInChI=1S/C31H24FN5O4S2/c1-37(17-27(38)19-5-10-23(41-2)11-6-19)43(39,40)29-14-13-28(42-29)31-24-15-21(7-12-26(24)33-18-34-31)25-16-35-36-30(25)20-3-8-22(32)9-4-20/h3-16,18H,17H2,1-2H3,(H,35,36)
InChIKeyRXCGVUCTSYWTCD-UHFFFAOYSA-N
XLogP6.07
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide (CID 23537534) is 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide is COc1ccc(C(=O)CN(C)S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)cc1.
What is the InChIKey of 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is RXCGVUCTSYWTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O4S2/c1-37(17-27(38)19-5-10-23(41-2)11-6-19)43(39,40)29-14-13-28(42-29)31-24-15-21(7-12-26(24)33-18-34-31)25-16-35-36-30(25)20-3-8-22(32)9-4-20/h3-16,18H,17H2,1-2H3,(H,35,36).
What are the key properties of 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 613.70 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 23537534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).