2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide

C23H21N3O2S2 — CID 17436509

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C23H21N3O2S2/c1-14-15(2)29-22-20(14)23(26-13-25-22)30-19-7-5-4-6-18(19)21(27)24-12-16-8-10-17(28-3)11-9-16/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyMQZTWQMHGXEBID-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.40
Rot. Bonds6

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 17436509) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID17436509
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C23H21N3O2S2/c1-14-15(2)29-22-20(14)23(26-13-25-22)30-19-7-5-4-6-18(19)21(27)24-12-16-8-10-17(28-3)11-9-16/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyMQZTWQMHGXEBID-UHFFFAOYSA-N
XLogP5.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 35435666
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 2384231
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 34665391
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 35825658
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9400677
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966248
N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4261085
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42985324
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42969414
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4844404
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966247
[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-morpholin-4-ylmethanone
CID 8851589

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide (CID 17436509) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is MQZTWQMHGXEBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-14-15(2)29-22-20(14)23(26-13-25-22)30-19-7-5-4-6-18(19)21(27)24-12-16-8-10-17(28-3)11-9-16/h4-11,13H,12H2,1-3H3,(H,24,27).
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 17436509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).