N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

C24H24ClN3O4S — CID 75256180

IUPACN-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCCOc1ccc(CN2C(=O)C3SC=CC3N(CC(=O)NCc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C24H24ClN3O4S/c1-2-32-18-9-7-16(8-10-18)14-28-23(30)22-20(11-12-33-22)27(24(28)31)15-21(29)26-13-17-5-3-4-6-19(17)25/h3-12,20,22H,2,13-15H2,1H3,(H,26,29)
InChIKeyPXHLXGWTTCTMSL-UHFFFAOYSA-N
MW485.99 g/mol
LogP3.82
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 75256180) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID75256180
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCCOc1ccc(CN2C(=O)C3SC=CC3N(CC(=O)NCc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C24H24ClN3O4S/c1-2-32-18-9-7-16(8-10-18)14-28-23(30)22-20(11-12-33-22)27(24(28)31)15-21(29)26-13-17-5-3-4-6-19(17)25/h3-12,20,22H,2,13-15H2,1H3,(H,26,29)
InChIKeyPXHLXGWTTCTMSL-UHFFFAOYSA-N
XLogP3.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenoxy)acetamide
CID 7639773
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 78260743
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580848
N-[(2-chlorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73340784
N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl)propanamide
CID 73453056
2-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]acetamide
CID 17068473
N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 73452987
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367184
N-[(2-chlorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 7190221
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168011
N-[(2-chlorophenyl)methyl]-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 126479616
N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide
CID 73452870

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 75256180) is N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is CCOc1ccc(CN2C(=O)C3SC=CC3N(CC(=O)NCc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is PXHLXGWTTCTMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-2-32-18-9-7-16(8-10-18)14-28-23(30)22-20(11-12-33-22)27(24(28)31)15-21(29)26-13-17-5-3-4-6-19(17)25/h3-12,20,22H,2,13-15H2,1H3,(H,26,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 485.99 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 75256180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).