N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide

C21H22ClN3O3S — CID 1286147

IUPACN-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide
SMILESCCC1=C(O)N(c2ccccc2)[C@@H](SCC(=O)Nc2cccc(Cl)c2C)NC1=O
InChIInChI=1S/C21H22ClN3O3S/c1-3-15-19(27)24-21(25(20(15)28)14-8-5-4-6-9-14)29-12-18(26)23-17-11-7-10-16(22)13(17)2/h4-11,21,28H,3,12H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1
InChIKeyBCXGCXQAUXHPFZ-NRFANRHFSA-N
MW431.95 g/mol
LogP4.42
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1286147) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide
PubChem CID1286147
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide
SMILESCCC1=C(O)N(c2ccccc2)[C@@H](SCC(=O)Nc2cccc(Cl)c2C)NC1=O
InChIInChI=1S/C21H22ClN3O3S/c1-3-15-19(27)24-21(25(20(15)28)14-8-5-4-6-9-14)29-12-18(26)23-17-11-7-10-16(22)13(17)2/h4-11,21,28H,3,12H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1
InChIKeyBCXGCXQAUXHPFZ-NRFANRHFSA-N
XLogP4.42
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dichlorophenyl)-2-[[(2R)-4-hydroxy-5-methyl-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide
CID 26078455
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
2-[[5-(benzenesulfonyl)-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 73453126
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CID 47115488
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CID 1226548
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CID 2168392
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CID 51077098
N-(3-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
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N-(3-chloro-2-methylphenyl)-2-[2-(diethylamino)-2-oxoethyl]sulfanylacetamide
CID 112763311
N-(3-chloro-2-methylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005057
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide (CID 1286147) is N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide is CCC1=C(O)N(c2ccccc2)[C@@H](SCC(=O)Nc2cccc(Cl)c2C)NC1=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is BCXGCXQAUXHPFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-3-15-19(27)24-21(25(20(15)28)14-8-5-4-6-9-14)29-12-18(26)23-17-11-7-10-16(22)13(17)2/h4-11,21,28H,3,12H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 431.95 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[(2S)-5-ethyl-4-hydroxy-6-oxo-3-phenyl-1,2-dihydropyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1286147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).