methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate

C19H19N3O3S — CID 84601710

IUPACmethyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3ccccc23)c1C
InChIInChI=1S/C19H19N3O3S/c1-10-16(19(24)25-4)11(2)20-17(10)15(23)9-26-18-13-7-5-6-8-14(13)21-12(3)22-18/h5-8,20H,9H2,1-4H3
InChIKeyGAUOJCHZTSWHBG-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.64
Rot. Bonds5

About methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 84601710) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
PubChem CID84601710
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3ccccc23)c1C
InChIInChI=1S/C19H19N3O3S/c1-10-16(19(24)25-4)11(2)20-17(10)15(23)9-26-18-13-7-5-6-8-14(13)21-12(3)22-18/h5-8,20H,9H2,1-4H3
InChIKeyGAUOJCHZTSWHBG-UHFFFAOYSA-N
XLogP3.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 41213741
methyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2490660
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313
methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate
CID 17423377
6-amino-1-methyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 7704238
ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2575262
methyl 2,4-dimethyl-5-[2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 982732
methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112775621
methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 112776859
N-(2-methoxyethyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133990
N,N-dimethyl-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 84601738
ethyl 5-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5015351

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (CID 84601710) is methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3ccccc23)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GAUOJCHZTSWHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-10-16(19(24)25-4)11(2)20-17(10)15(23)9-26-18-13-7-5-6-8-14(13)21-12(3)22-18/h5-8,20H,9H2,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 84601710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).