2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

C18H17ClN2O3S2 — CID 8603271

IUPAC2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCCSc3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C18H17ClN2O3S2/c1-11-12(2)26-17-16(11)18(23)21(10-20-17)9-15(22)24-7-8-25-14-5-3-13(19)4-6-14/h3-6,10H,7-9H2,1-2H3
InChIKeyMBAWRCGJGICKEQ-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.06
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 8603271) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID8603271
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCCSc3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C18H17ClN2O3S2/c1-11-12(2)26-17-16(11)18(23)21(10-20-17)9-15(22)24-7-8-25-14-5-3-13(19)4-6-14/h3-6,10H,7-9H2,1-2H3
InChIKeyMBAWRCGJGICKEQ-UHFFFAOYSA-N
XLogP4.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9370444
(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939646
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904979
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905021
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
[2-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904973
[2-oxo-2-(propylamino)ethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905002
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905039
butan-2-yl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 47588749
2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31208621
[2-(3-methylbutylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904983

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (CID 8603271) is 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is Cc1sc2ncn(CC(=O)OCCSc3ccc(Cl)cc3)c(=O)c2c1C.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is MBAWRCGJGICKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-11-12(2)26-17-16(11)18(23)21(10-20-17)9-15(22)24-7-8-25-14-5-3-13(19)4-6-14/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 408.93 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 8603271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).