3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

C20H14Cl2N2O2S — CID 167495700

IUPAC3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Cl)c(Cl)c2)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)13-7-8-14(21)15(22)9-13)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26)
InChIKeyYAXODZDTCYAXHR-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.08
Rot. Bonds3

About 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 167495700) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID167495700
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC Name3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Cl)c(Cl)c2)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)13-7-8-14(21)15(22)9-13)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26)
InChIKeyYAXODZDTCYAXHR-UHFFFAOYSA-N
XLogP5.08
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1,1-diethylurea
CID 9845766
2-({[(4-Chlorophenyl)carbonyl]carbamothioyl}amino)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 1933203
2-(4-Chlorobenzamido)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 4252189
6-Acetyl-2-(4-chlorobenzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 5075428
2-[(E)-1-phenylprop-1-en-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6210291
1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 15989048
7-acetyl-3-benzyl-1-(3-chlorobenzyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 16010453
[2-Amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 66551462
2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride
CID 70686799
[2-Amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 71657938
5-(4-chlorophenyl)-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 134815903
N-Sec-butyl-2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-1(2H)-YL]acetamide
CID 15989329

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 167495700) is 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc(Cl)c(Cl)c2)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YAXODZDTCYAXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)13-7-8-14(21)15(22)9-13)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26).
What are the key properties of 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 417.32 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(3,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167495700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).