N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H23ClN4O2S — CID 135754161

IUPACN-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(Cl)cc1)CC2)NCc1ccccc1
InChIInChI=1S/C23H23ClN4O2S/c24-18-8-6-17(7-9-18)13-28-11-10-20-19(14-28)22(30)27-23(26-20)31-15-21(29)25-12-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,25,29)(H,26,27,30)
InChIKeySUJYTVKXNRMLHT-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.39
Rot. Bonds7

About N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135754161) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135754161
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC NameN-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(Cl)cc1)CC2)NCc1ccccc1
InChIInChI=1S/C23H23ClN4O2S/c24-18-8-6-17(7-9-18)13-28-11-10-20-19(14-28)22(30)27-23(26-20)31-15-21(29)25-12-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,25,29)(H,26,27,30)
InChIKeySUJYTVKXNRMLHT-UHFFFAOYSA-N
XLogP3.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorobenzyl)-2-[(6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 2368008
[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 71451237
N-[(4-chlorophenyl)methyl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135415845
N-(4-amino-2-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-chlorobenzamide
CID 135521506
1-{[(5R*,6S*)-5,6-Bis(4-chlorophenyl)-3-isopropyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-1,4-diazepan-5-one
CID 68806861
2-{[1-allyl-4-(4-chlorobenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-cyclohexylacetamide
CID 1820080
4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-ethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-2-one
CID 71453053
4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-2-one
CID 71456576
4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-2-one
CID 71458425
2-({6-benzyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanyl)-N-(5-chloro-2-methylphenyl)acetamide
CID 135546908
N-(2-chlorophenyl)-2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135546914
6-Benzyl-2-[(4-chlorophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136362855

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135754161) is N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(Cl)cc1)CC2)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is SUJYTVKXNRMLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c24-18-8-6-17(7-9-18)13-28-11-10-20-19(14-28)22(30)27-23(26-20)31-15-21(29)25-12-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,25,29)(H,26,27,30).
What are the key properties of N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 454.98 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[6-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135754161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).