N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide

C17H19Cl2N3O2S2 — CID 136686702

IUPACN-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H19Cl2N3O2S2/c1-3-14(16(24)20-10-5-6-12(18)13(19)7-10)26-17-21-11(9-25-4-2)8-15(23)22-17/h5-8,14H,3-4,9H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyQUQRFBCJZPRFPH-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.84
Rot. Bonds8

About N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide

N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 136686702) has the molecular formula C17H19Cl2N3O2S2 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID136686702
Molecular FormulaC17H19Cl2N3O2S2
Molecular Weight432.40 g/mol
Exact Mass431.03
IUPAC NameN-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H19Cl2N3O2S2/c1-3-14(16(24)20-10-5-6-12(18)13(19)7-10)26-17-21-11(9-25-4-2)8-15(23)22-17/h5-8,14H,3-4,9H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyQUQRFBCJZPRFPH-UHFFFAOYSA-N
XLogP4.84
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
N-(2,4-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686699
N-(3-chlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684440
N-(2,5-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686605
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
N-(3,4-dimethoxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686291
N-(3-chloro-4-methoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686535
N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686791
N-(4-acetamidophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686720
N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684758
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
CID 135765833
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide (CID 136686702) is N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide is CCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is QUQRFBCJZPRFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S2/c1-3-14(16(24)20-10-5-6-12(18)13(19)7-10)26-17-21-11(9-25-4-2)8-15(23)22-17/h5-8,14H,3-4,9H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide?
N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 432.40 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 136686702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).