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

C25H31ClN4O4S — CID 46246586

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2sccc21
InChIInChI=1S/C25H31ClN4O4S/c1-3-13-28(14-4-2)22(32)17-30-20-11-16-35-23(20)24(33)29(25(30)34)15-10-21(31)27-12-9-18-5-7-19(26)8-6-18/h5-8,11,16H,3-4,9-10,12-15,17H2,1-2H3,(H,27,31)
InChIKeyBKNYIKRLHRTBDW-UHFFFAOYSA-N
MW519.07 g/mol
LogP3.28
Rot. Bonds12

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

N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 46246586) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
PubChem CID46246586
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2sccc21
InChIInChI=1S/C25H31ClN4O4S/c1-3-13-28(14-4-2)22(32)17-30-20-11-16-35-23(20)24(33)29(25(30)34)15-10-21(31)27-12-9-18-5-7-19(26)8-6-18/h5-8,11,16H,3-4,9-10,12-15,17H2,1-2H3,(H,27,31)
InChIKeyBKNYIKRLHRTBDW-UHFFFAOYSA-N
XLogP3.28
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246579
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246592
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide
CID 46922598
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
CID 46923263
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-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989069
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-(4-chlorophenyl)ethyl]butanamide
CID 60628099
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide
CID 46923527

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (CID 46246586) is N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-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-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is CCCN(CCC)C(=O)Cn1c(=O)n(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2sccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The InChIKey is BKNYIKRLHRTBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c1-3-13-28(14-4-2)22(32)17-30-20-11-16-35-23(20)24(33)29(25(30)34)15-10-21(31)27-12-9-18-5-7-19(26)8-6-18/h5-8,11,16H,3-4,9-10,12-15,17H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 519.07 g/mol, XLogP of 3.28, 12 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-(dipropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 46246586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).