N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C22H17Cl2N3O4S — CID 46923035

IUPACN-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)c1
InChIInChI=1S/C22H17Cl2N3O4S/c1-31-15-4-2-3-13(9-15)11-27-21(29)20-18(7-8-32-20)26(22(27)30)12-19(28)25-14-5-6-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,25,28)
InChIKeyRSXQECYCSUACFQ-UHFFFAOYSA-N
MW490.37 g/mol
LogP4.23
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 46923035) has the molecular formula C22H17Cl2N3O4S and a molecular weight of 490.37 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID46923035
Molecular FormulaC22H17Cl2N3O4S
Molecular Weight490.37 g/mol
Exact Mass489.03
IUPAC NameN-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)c1
InChIInChI=1S/C22H17Cl2N3O4S/c1-31-15-4-2-3-13(9-15)11-27-21(29)20-18(7-8-32-20)26(22(27)30)12-19(28)25-14-5-6-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,25,28)
InChIKeyRSXQECYCSUACFQ-UHFFFAOYSA-N
XLogP4.23
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 46923035) is N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is RSXQECYCSUACFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4S/c1-31-15-4-2-3-13(9-15)11-27-21(29)20-18(7-8-32-20)26(22(27)30)12-19(28)25-14-5-6-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,25,28).
What are the key properties of N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 490.37 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 46923035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).