ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate

C23H23N5O4S2 — CID 10141612

IUPACethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3ccccc3n2)nc1C
InChIInChI=1S/C23H23N5O4S2/c1-4-32-21(29)19-14(2)25-23(33-19)28-22-26-18-8-6-5-7-17(18)20(27-22)24-13-15-9-11-16(12-10-15)34(3,30)31/h5-12H,4,13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyJPPYUTZITOCLCZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.33
Rot. Bonds8

About ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10141612) has the molecular formula C23H23N5O4S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID10141612
Molecular FormulaC23H23N5O4S2
Molecular Weight497.60 g/mol
Exact Mass497.12
IUPAC Nameethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3ccccc3n2)nc1C
InChIInChI=1S/C23H23N5O4S2/c1-4-32-21(29)19-14(2)25-23(33-19)28-22-26-18-8-6-5-7-17(18)20(27-22)24-13-15-9-11-16(12-10-15)34(3,30)31/h5-12H,4,13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyJPPYUTZITOCLCZ-UHFFFAOYSA-N
XLogP4.33
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10141612) is ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3ccccc3n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JPPYUTZITOCLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S2/c1-4-32-21(29)19-14(2)25-23(33-19)28-22-26-18-8-6-5-7-17(18)20(27-22)24-13-15-9-11-16(12-10-15)34(3,30)31/h5-12H,4,13H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]quinazolin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10141612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).