methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate

C18H19N3O4S2 — CID 46666413

IUPACmethyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccsc3c(=O)n2C)c1C
InChIInChI=1S/C18H19N3O4S2/c1-8-12(17(24)25-5)9(2)19-13(8)14(22)10(3)27-18-20-11-6-7-26-15(11)16(23)21(18)4/h6-7,10,19H,1-5H3
InChIKeyLHQNZUKXNRQMOD-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.09
Rot. Bonds5

About methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46666413) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID46666413
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Namemethyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccsc3c(=O)n2C)c1C
InChIInChI=1S/C18H19N3O4S2/c1-8-12(17(24)25-5)9(2)19-13(8)14(22)10(3)27-18-20-11-6-7-26-15(11)16(23)21(18)4/h6-7,10,19H,1-5H3
InChIKeyLHQNZUKXNRQMOD-UHFFFAOYSA-N
XLogP3.09
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7360218
methyl 5-[(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7363158
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33338220
methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24528306
methyl 5-[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42985560
N-[(4-fluorophenyl)methyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46666129
methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16504773
(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide
CID 95318795
methyl 5-[(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40708982
methyl 2,4-dimethyl-5-[(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7862465
N-[4-(dimethylamino)phenyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51280346
methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7795943

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate (CID 46666413) is methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccsc3c(=O)n2C)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LHQNZUKXNRQMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-8-12(17(24)25-5)9(2)19-13(8)14(22)10(3)27-18-20-11-6-7-26-15(11)16(23)21(18)4/h6-7,10,19H,1-5H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46666413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).