N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide

C26H24ClN3O3S — CID 44638780

IUPACN-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O
InChIInChI=1S/C26H24ClN3O3S/c1-15(24(31)29-21-12-19(27)9-10-22(21)33-2)30-14-28-25-23(26(30)32)20(13-34-25)18-8-7-16-5-3-4-6-17(16)11-18/h7-15H,3-6H2,1-2H3,(H,29,31)
InChIKeyVCCGIIJLHGJYQI-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.87
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 44638780) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID44638780
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O
InChIInChI=1S/C26H24ClN3O3S/c1-15(24(31)29-21-12-19(27)9-10-22(21)33-2)30-14-28-25-23(26(30)32)20(13-34-25)18-8-7-16-5-3-4-6-17(16)11-18/h7-15H,3-6H2,1-2H3,(H,29,31)
InChIKeyVCCGIIJLHGJYQI-UHFFFAOYSA-N
XLogP5.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639371
N-(2,5-dichlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639196
N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44638749
ethyl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 44636660
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570
N-(2,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639198
N-(2-methoxyphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44638161
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639232
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
CID 44639316
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
N-(2,5-dichlorophenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639220
2-methoxyethyl 3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638776

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide (CID 44638780) is N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide is COc1ccc(Cl)cc1NC(=O)C(C)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is VCCGIIJLHGJYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-15(24(31)29-21-12-19(27)9-10-22(21)33-2)30-14-28-25-23(26(30)32)20(13-34-25)18-8-7-16-5-3-4-6-17(16)11-18/h7-15H,3-6H2,1-2H3,(H,29,31).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 494.02 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 44638780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).