methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate

C20H22N4O2S — CID 1344279

IUPACmethyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C20H22N4O2S/c1-13-15-18(24-11-9-23(2)10-12-24)21-17(14-7-5-4-6-8-14)22-19(15)27-16(13)20(25)26-3/h4-8H,9-12H2,1-3H3
InChIKeyOINFDOVRWGFVGW-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.21
Rot. Bonds3

About methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1344279) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1344279
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Namemethyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C20H22N4O2S/c1-13-15-18(24-11-9-23(2)10-12-24)21-17(14-7-5-4-6-8-14)22-19(15)27-16(13)20(25)26-3/h4-8H,9-12H2,1-3H3
InChIKeyOINFDOVRWGFVGW-UHFFFAOYSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate (CID 1344279) is methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2c1C.
What is the InChIKey of methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OINFDOVRWGFVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-15-18(24-11-9-23(2)10-12-24)21-17(14-7-5-4-6-8-14)22-19(15)27-16(13)20(25)26-3/h4-8H,9-12H2,1-3H3.
What are the key properties of methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1344279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).