N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C24H19Cl2N3O2S2 — CID 44641113

IUPACN-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H19Cl2N3O2S2/c1-3-9-29-23(31)20-19(15-7-5-4-6-8-15)13-32-22(20)28-24(29)33-14(2)21(30)27-18-11-16(25)10-17(26)12-18/h3-8,10-14H,1,9H2,2H3,(H,27,30)
InChIKeyRRJGJFBOPNUHMZ-UHFFFAOYSA-N
MW516.48 g/mol
LogP6.74
Rot. Bonds7

About N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 44641113) has the molecular formula C24H19Cl2N3O2S2 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID44641113
Molecular FormulaC24H19Cl2N3O2S2
Molecular Weight516.48 g/mol
Exact Mass515.03
IUPAC NameN-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H19Cl2N3O2S2/c1-3-9-29-23(31)20-19(15-7-5-4-6-8-15)13-32-22(20)28-24(29)33-14(2)21(30)27-18-11-16(25)10-17(26)12-18/h3-8,10-14H,1,9H2,2H3,(H,27,30)
InChIKeyRRJGJFBOPNUHMZ-UHFFFAOYSA-N
XLogP6.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641112
N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641130
N-(2,5-dimethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641127
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 44640427
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 44640440
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42969073
N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 44640437
N-(4-ethylphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520105
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2450514
N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520149
(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 44641113) is N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is RRJGJFBOPNUHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2S2/c1-3-9-29-23(31)20-19(15-7-5-4-6-8-15)13-32-22(20)28-24(29)33-14(2)21(30)27-18-11-16(25)10-17(26)12-18/h3-8,10-14H,1,9H2,2H3,(H,27,30).
What are the key properties of N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 516.48 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 44641113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).