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

C25H21Cl2N3O4S — CID 46246579

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESO=C(CCn1c(=O)c2sccc2n(CC(=O)c2ccc(Cl)cc2)c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2N3O4S/c26-18-5-1-16(2-6-18)9-12-28-22(32)10-13-29-24(33)23-20(11-14-35-23)30(25(29)34)15-21(31)17-3-7-19(27)8-4-17/h1-8,11,14H,9-10,12-13,15H2,(H,28,32)
InChIKeyBYPXHOGOEFHJJN-UHFFFAOYSA-N
MW530.43 g/mol
LogP4.16
Rot. Bonds9

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

N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 46246579) has the molecular formula C25H21Cl2N3O4S and a molecular weight of 530.43 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
PubChem CID46246579
Molecular FormulaC25H21Cl2N3O4S
Molecular Weight530.43 g/mol
Exact Mass529.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESO=C(CCn1c(=O)c2sccc2n(CC(=O)c2ccc(Cl)cc2)c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2N3O4S/c26-18-5-1-16(2-6-18)9-12-28-22(32)10-13-29-24(33)23-20(11-14-35-23)30(25(29)34)15-21(31)17-3-7-19(27)8-4-17/h1-8,11,14H,9-10,12-13,15H2,(H,28,32)
InChIKeyBYPXHOGOEFHJJN-UHFFFAOYSA-N
XLogP4.16
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246586
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246592
2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 6619256
N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246561
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 16801024
N-[(4-chlorophenyl)methyl]-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923119
N-(2,3-dichlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428217
N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 2134757
3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 15988979
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246490
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
CID 46923263
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
CID 46247371

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (CID 46246579) is N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is O=C(CCn1c(=O)c2sccc2n(CC(=O)c2ccc(Cl)cc2)c1=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The InChIKey is BYPXHOGOEFHJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4S/c26-18-5-1-16(2-6-18)9-12-28-22(32)10-13-29-24(33)23-20(11-14-35-23)30(25(29)34)15-21(31)17-3-7-19(27)8-4-17/h1-8,11,14H,9-10,12-13,15H2,(H,28,32).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 530.43 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 46246579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).