methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate

C17H17N3O3S — CID 166513371

IUPACmethyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2cnc(SC)nc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C17H17N3O3S/c1-22-13-6-4-11(5-7-13)10-20-14(16(21)23-2)8-12-9-18-17(24-3)19-15(12)20/h4-9H,10H2,1-3H3
InChIKeyARAZTGJOEUTUNJ-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.00
Rot. Bonds5

About methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 166513371) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID166513371
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2cnc(SC)nc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C17H17N3O3S/c1-22-13-6-4-11(5-7-13)10-20-14(16(21)23-2)8-12-9-18-17(24-3)19-15(12)20/h4-9H,10H2,1-3H3
InChIKeyARAZTGJOEUTUNJ-UHFFFAOYSA-N
XLogP3.00
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(4-methoxyphenyl)methyl]-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 166099459
methyl 6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024505
methyl 2-chloro-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 129231413
7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 175544012
lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride
CID 158875204
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138
methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 167348254
tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate
CID 150054234
N-[(4-methoxyphenyl)methyl]-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290325
methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate
CID 159133612
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 166513371) is methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2cnc(SC)nc2n1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ARAZTGJOEUTUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-22-13-6-4-11(5-7-13)10-20-14(16(21)23-2)8-12-9-18-17(24-3)19-15(12)20/h4-9H,10H2,1-3H3.
What are the key properties of methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166513371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).