1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C19H19ClN2OS2 — CID 3197524

IUPAC1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCCc1nc(SCC(=O)c2ccc(Cl)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H19ClN2OS2/c1-4-5-16-21-18(17-11(2)12(3)25-19(17)22-16)24-10-15(23)13-6-8-14(20)9-7-13/h6-9H,4-5,10H2,1-3H3
InChIKeyBWSXIDKZACZGRF-UHFFFAOYSA-N
MW390.96 g/mol
LogP5.89
Rot. Bonds6

About 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 3197524) has the molecular formula C19H19ClN2OS2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID3197524
Molecular FormulaC19H19ClN2OS2
Molecular Weight390.96 g/mol
Exact Mass390.06
IUPAC Name1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCCc1nc(SCC(=O)c2ccc(Cl)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H19ClN2OS2/c1-4-5-16-21-18(17-11(2)12(3)25-19(17)22-16)24-10-15(23)13-6-8-14(20)9-7-13/h6-9H,4-5,10H2,1-3H3
InChIKeyBWSXIDKZACZGRF-UHFFFAOYSA-N
XLogP5.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 1463283
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212323
methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 1463190
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362780
1-(2,5-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 8952020
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126118444
propan-2-yl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 3545327
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 645193
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 3197524) is 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is CCCc1nc(SCC(=O)c2ccc(Cl)cc2)c2c(C)c(C)sc2n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is BWSXIDKZACZGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS2/c1-4-5-16-21-18(17-11(2)12(3)25-19(17)22-16)24-10-15(23)13-6-8-14(20)9-7-13/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 390.96 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 3197524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).