N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C23H26N4O3S — CID 17400387

IUPACN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)cc1
InChIInChI=1S/C23H26N4O3S/c1-14-4-7-16(8-5-14)25-19(28)11-26(3)20(29)12-27-13-24-22-21(23(27)30)17-9-6-15(2)10-18(17)31-22/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,25,28)
InChIKeyOEQZAPIHYXURDD-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.99
Rot. Bonds5

About N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 17400387) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID17400387
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)cc1
InChIInChI=1S/C23H26N4O3S/c1-14-4-7-16(8-5-14)25-19(28)11-26(3)20(29)12-27-13-24-22-21(23(27)30)17-9-6-15(2)10-18(17)31-22/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,25,28)
InChIKeyOEQZAPIHYXURDD-UHFFFAOYSA-N
XLogP2.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1078148
N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1412178
N-(4-tert-butylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7629559
2-[4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 43032702
N-(1,3-benzodioxol-5-yl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875735
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7574877
N-(3-acetylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875711
N-(2,6-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3151767
N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7731827
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 8576499
N,N-diethyl-3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 60607838
N-ethyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylprop-2-enyl)acetamide
CID 51196066

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 17400387) is N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is OEQZAPIHYXURDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-14-4-7-16(8-5-14)25-19(28)11-26(3)20(29)12-27-13-24-22-21(23(27)30)17-9-6-15(2)10-18(17)31-22/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,25,28).
What are the key properties of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 438.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 17400387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).