2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide

C17H21N3O3S2 — CID 136686612

IUPAC2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C17H21N3O3S2/c1-4-24-10-12-9-15(21)20-17(18-12)25-11(2)16(22)19-13-7-5-6-8-14(13)23-3/h5-9,11H,4,10H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyMQFHHLGGGKOXHI-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.15
Rot. Bonds8

About 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide

2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 136686612) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
PubChem CID136686612
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C17H21N3O3S2/c1-4-24-10-12-9-15(21)20-17(18-12)25-11(2)16(22)19-13-7-5-6-8-14(13)23-3/h5-9,11H,4,10H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyMQFHHLGGGKOXHI-UHFFFAOYSA-N
XLogP3.15
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 136686601
(2R)-N-(2-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552392
N-(2,5-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686605
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552291
N-(2,4-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686699
N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686927
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136686636
(2S)-N-(2-methoxyphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552196
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780874
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
N-(3,4-dimethoxyphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684506

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 136686612) is 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is CCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccccc2OC)n1.
What is the InChIKey of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is MQFHHLGGGKOXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-4-24-10-12-9-15(21)20-17(18-12)25-11(2)16(22)19-13-7-5-6-8-14(13)23-3/h5-9,11H,4,10H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 379.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 136686612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).