3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide

C24H21ClN4O4S — CID 15988979

IUPAC3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESO=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C24H21ClN4O4S/c25-18-9-5-4-6-16(18)14-26-20(30)10-12-28-23(32)22-19(11-13-34-22)29(24(28)33)15-21(31)27-17-7-2-1-3-8-17/h1-9,11,13H,10,12,14-15H2,(H,26,30)(H,27,31)
InChIKeyZGKRJBCLCDUOFM-UHFFFAOYSA-N
MW496.98 g/mol
LogP3.22
Rot. Bonds8

About 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide

3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 15988979) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID15988979
Molecular FormulaC24H21ClN4O4S
Molecular Weight496.98 g/mol
Exact Mass496.10
IUPAC Name3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESO=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C24H21ClN4O4S/c25-18-9-5-4-6-16(18)14-26-20(30)10-12-28-23(32)22-19(11-13-34-22)29(24(28)33)15-21(31)27-17-7-2-1-3-8-17/h1-9,11,13H,10,12,14-15H2,(H,26,30)(H,27,31)
InChIKeyZGKRJBCLCDUOFM-UHFFFAOYSA-N
XLogP3.22
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide (CID 15988979) is 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide is O=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccccc1Cl.
What is the InChIKey of 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is ZGKRJBCLCDUOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c25-18-9-5-4-6-16(18)14-26-20(30)10-12-28-23(32)22-19(11-13-34-22)29(24(28)33)15-21(31)27-17-7-2-1-3-8-17/h1-9,11,13H,10,12,14-15H2,(H,26,30)(H,27,31).
What are the key properties of 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide?
3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 496.98 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 15988979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).