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

C23H26N4O3S — CID 126476807

IUPACN-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
SMILESCCc1ccccc1N(C)C(=O)CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H26N4O3S/c1-3-15-8-4-6-10-17(15)26(2)20(29)12-24-19(28)13-27-14-25-22-21(23(27)30)16-9-5-7-11-18(16)31-22/h4,6,8,10,14H,3,5,7,9,11-13H2,1-2H3,(H,24,28)
InChIKeyFHIHPFSBGFMUDV-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.68
Rot. Bonds6

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

N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide (PubChem CID 126476807) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
PubChem CID126476807
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
SMILESCCc1ccccc1N(C)C(=O)CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H26N4O3S/c1-3-15-8-4-6-10-17(15)26(2)20(29)12-24-19(28)13-27-14-25-22-21(23(27)30)16-9-5-7-11-18(16)31-22/h4,6,8,10,14H,3,5,7,9,11-13H2,1-2H3,(H,24,28)
InChIKeyFHIHPFSBGFMUDV-UHFFFAOYSA-N
XLogP2.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-methylphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112795644
N-[2-(2-methylphenyl)ethyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576911
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
N-(2-bromophenyl)-2-[[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]amino]acetamide
CID 112795642
N-cycloheptyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 126476873
N-methyl-N-[(2-methylphenyl)methyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886099
2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide
CID 4135455
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7885862
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 7630119
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573497

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide?
The IUPAC name of N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide (CID 126476807) is N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide is CCc1ccccc1N(C)C(=O)CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide?
The InChIKey is FHIHPFSBGFMUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-15-8-4-6-10-17(15)26(2)20(29)12-24-19(28)13-27-14-25-22-21(23(27)30)16-9-5-7-11-18(16)31-22/h4,6,8,10,14H,3,5,7,9,11-13H2,1-2H3,(H,24,28).
What are the key properties of N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide?
N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide has a molecular weight of 438.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide is sourced from PubChem (CID 126476807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).