2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

C20H18N4O2S3 — CID 112785254

IUPAC2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1nc(CSc2nc3sccc3c(=O)n2C)cs1
InChIInChI=1S/C20H18N4O2S3/c1-12-5-3-4-6-15(12)22-16(25)9-17-21-13(10-28-17)11-29-20-23-18-14(7-8-27-18)19(26)24(20)2/h3-8,10H,9,11H2,1-2H3,(H,22,25)
InChIKeyBKKZOEAQDRDNDG-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.23
Rot. Bonds6

About 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (PubChem CID 112785254) has the molecular formula C20H18N4O2S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
PubChem CID112785254
Molecular FormulaC20H18N4O2S3
Molecular Weight442.59 g/mol
Exact Mass442.06
IUPAC Name2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1nc(CSc2nc3sccc3c(=O)n2C)cs1
InChIInChI=1S/C20H18N4O2S3/c1-12-5-3-4-6-15(12)22-16(25)9-17-21-13(10-28-17)11-29-20-23-18-14(7-8-27-18)19(26)24(20)2/h3-8,10H,9,11H2,1-2H3,(H,22,25)
InChIKeyBKKZOEAQDRDNDG-UHFFFAOYSA-N
XLogP4.23
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112784891
3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 78764102
2-[4-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 16535530
2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112786112
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
3-methyl-2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 48551249
N-(2-methylphenyl)-2-[4-[[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 55375806
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2535547
2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 16509682
2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2570787
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 35772849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (CID 112785254) is 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cc1nc(CSc2nc3sccc3c(=O)n2C)cs1.
What is the InChIKey of 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is BKKZOEAQDRDNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S3/c1-12-5-3-4-6-15(12)22-16(25)9-17-21-13(10-28-17)11-29-20-23-18-14(7-8-27-18)19(26)24(20)2/h3-8,10H,9,11H2,1-2H3,(H,22,25).
What are the key properties of 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 442.59 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 112785254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).