N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C23H22N4O4S3 — CID 166179025

IUPACN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)n2)c(OC)c1
InChIInChI=1S/C23H22N4O4S3/c1-30-12-7-8-13(16(9-12)31-2)15-10-32-22(24-15)25-18(28)11-33-23-26-20(29)19-14-5-3-4-6-17(14)34-21(19)27-23/h7-10H,3-6,11H2,1-2H3,(H,24,25,28)(H,26,27,29)
InChIKeyQYCTWBRVKYAQFL-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.73
Rot. Bonds7

About N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 166179025) has the molecular formula C23H22N4O4S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID166179025
Molecular FormulaC23H22N4O4S3
Molecular Weight514.65 g/mol
Exact Mass514.08
IUPAC NameN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)n2)c(OC)c1
InChIInChI=1S/C23H22N4O4S3/c1-30-12-7-8-13(16(9-12)31-2)15-10-32-22(24-15)25-18(28)11-33-23-26-20(29)19-14-5-3-4-6-17(14)34-21(19)27-23/h7-10H,3-6,11H2,1-2H3,(H,24,25,28)(H,26,27,29)
InChIKeyQYCTWBRVKYAQFL-UHFFFAOYSA-N
XLogP4.73
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 19644250
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460094
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695
methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 40781334
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7254805
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3217054
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644273
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4665062
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
methyl 5-ethyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644271
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 24568661
2-[(4-chlorophenyl)methylsulfanyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 16550690

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 166179025) is N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(-c2csc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)n2)c(OC)c1.
What is the InChIKey of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is QYCTWBRVKYAQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S3/c1-30-12-7-8-13(16(9-12)31-2)15-10-32-22(24-15)25-18(28)11-33-23-26-20(29)19-14-5-3-4-6-17(14)34-21(19)27-23/h7-10H,3-6,11H2,1-2H3,(H,24,25,28)(H,26,27,29).
What are the key properties of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 514.65 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 166179025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).