methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C20H17N5O5S — CID 55530956

IUPACmethyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)n2)c[nH]1
InChIInChI=1S/C20H17N5O5S/c1-30-18(28)13-8-11(9-21-13)14-10-31-19(22-14)23-16(26)6-7-25-15-5-3-2-4-12(15)17(27)24-20(25)29/h2-5,8-10,21H,6-7H2,1H3,(H,22,23,26)(H,24,27,29)
InChIKeyXZJCZGBNWKXWPJ-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.96
Rot. Bonds6

About methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 55530956) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID55530956
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Namemethyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)n2)c[nH]1
InChIInChI=1S/C20H17N5O5S/c1-30-18(28)13-8-11(9-21-13)14-10-31-19(22-14)23-16(26)6-7-25-15-5-3-2-4-12(15)17(27)24-20(25)29/h2-5,8-10,21H,6-7H2,1H3,(H,22,23,26)(H,24,27,29)
InChIKeyXZJCZGBNWKXWPJ-UHFFFAOYSA-N
XLogP1.96
TPSA138.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38158942
methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702153
3-(2,4-dioxoquinazolin-1-yl)-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]propanamide
CID 56544822
methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55548975
methyl 4-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86991183
methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86921263
methyl 4-[2-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55759029
methyl 4-[2-[(5-methylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 37141943
methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46539489
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 33040669
methyl 4-[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46430847
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 55530956) is methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is XZJCZGBNWKXWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c1-30-18(28)13-8-11(9-21-13)14-10-31-19(22-14)23-16(26)6-7-25-15-5-3-2-4-12(15)17(27)24-20(25)29/h2-5,8-10,21H,6-7H2,1H3,(H,22,23,26)(H,24,27,29).
What are the key properties of methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55530956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).