methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate

C29H29FN4O7S — CID 143649337

IUPACmethyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate
SMILESCOC(=O)C(NC(=O)c1ccc(-n2c(=O)[nH]c3cc(F)c(N(C)C(=O)OC(C)(C)C)cc3c2=O)cc1)c1ccc(C)s1
InChIInChI=1S/C29H29FN4O7S/c1-15-7-12-22(42-15)23(26(37)40-6)32-24(35)16-8-10-17(11-9-16)34-25(36)18-13-21(19(30)14-20(18)31-27(34)38)33(5)28(39)41-29(2,3)4/h7-14,23H,1-6H3,(H,31,38)(H,32,35)
InChIKeyFEONXRLIWMHFAH-UHFFFAOYSA-N
MW596.64 g/mol
LogP4.20
Rot. Bonds6

About methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate

methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate (PubChem CID 143649337) has the molecular formula C29H29FN4O7S and a molecular weight of 596.64 g/mol. Its IUPAC name is methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate
PubChem CID143649337
Molecular FormulaC29H29FN4O7S
Molecular Weight596.64 g/mol
Exact Mass596.17
IUPAC Namemethyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate
SMILESCOC(=O)C(NC(=O)c1ccc(-n2c(=O)[nH]c3cc(F)c(N(C)C(=O)OC(C)(C)C)cc3c2=O)cc1)c1ccc(C)s1
InChIInChI=1S/C29H29FN4O7S/c1-15-7-12-22(42-15)23(26(37)40-6)32-24(35)16-8-10-17(11-9-16)34-25(36)18-13-21(19(30)14-20(18)31-27(34)38)33(5)28(39)41-29(2,3)4/h7-14,23H,1-6H3,(H,31,38)(H,32,35)
InChIKeyFEONXRLIWMHFAH-UHFFFAOYSA-N
XLogP4.20
TPSA139.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate?
The IUPAC name of methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate (CID 143649337) is methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate?
The canonical SMILES for methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate is COC(=O)C(NC(=O)c1ccc(-n2c(=O)[nH]c3cc(F)c(N(C)C(=O)OC(C)(C)C)cc3c2=O)cc1)c1ccc(C)s1.
What is the InChIKey of methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate?
The InChIKey is FEONXRLIWMHFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O7S/c1-15-7-12-22(42-15)23(26(37)40-6)32-24(35)16-8-10-17(11-9-16)34-25(36)18-13-21(19(30)14-20(18)31-27(34)38)33(5)28(39)41-29(2,3)4/h7-14,23H,1-6H3,(H,31,38)(H,32,35).
What are the key properties of methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate?
methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate has a molecular weight of 596.64 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[7-fluoro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]-2-(5-methylthiophen-2-yl)acetate is sourced from PubChem (CID 143649337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).