2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide

C24H23FN6O4S — CID 71247690

IUPAC2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CS(=O)(=O)C4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C24H23FN6O4S/c1-31-11-17(10-27-31)22(14-5-6-21(35-2)19(25)7-14)30-23(32)15-3-4-16-9-26-24(29-20(16)8-15)28-18-12-36(33,34)13-18/h3-11,18,22H,12-13H2,1-2H3,(H,30,32)(H,26,28,29)/t22-/m0/s1
InChIKeyJSPUADFDXQJAGT-QFIPXVFZSA-N
MW510.55 g/mol
LogP2.24
Rot. Bonds7

About 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide

2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (PubChem CID 71247690) has the molecular formula C24H23FN6O4S and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
PubChem CID71247690
Molecular FormulaC24H23FN6O4S
Molecular Weight510.55 g/mol
Exact Mass510.15
IUPAC Name2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CS(=O)(=O)C4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C24H23FN6O4S/c1-31-11-17(10-27-31)22(14-5-6-21(35-2)19(25)7-14)30-23(32)15-3-4-16-9-26-24(29-20(16)8-15)28-18-12-36(33,34)13-18/h3-11,18,22H,12-13H2,1-2H3,(H,30,32)(H,26,28,29)/t22-/m0/s1
InChIKeyJSPUADFDXQJAGT-QFIPXVFZSA-N
XLogP2.24
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (CID 71247690) is 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CS(=O)(=O)C4)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The InChIKey is JSPUADFDXQJAGT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23FN6O4S/c1-31-11-17(10-27-31)22(14-5-6-21(35-2)19(25)7-14)30-23(32)15-3-4-16-9-26-24(29-20(16)8-15)28-18-12-36(33,34)13-18/h3-11,18,22H,12-13H2,1-2H3,(H,30,32)(H,26,28,29)/t22-/m0/s1.
What are the key properties of 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothietan-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 71247690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).