ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C26H27BrN2O4S2 — CID 4184590

IUPACethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)c3ccc(Br)cc3)n(CCC3=CCCCC3)c(=O)c2c1C
InChIInChI=1S/C26H27BrN2O4S2/c1-3-33-25(32)22-16(2)21-23(35-22)28-26(34-15-20(30)18-9-11-19(27)12-10-18)29(24(21)31)14-13-17-7-5-4-6-8-17/h7,9-12H,3-6,8,13-15H2,1-2H3
InChIKeyDEGMSBXMLGZSIO-UHFFFAOYSA-N
MW575.55 g/mol
LogP6.57
Rot. Bonds9

About ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4184590) has the molecular formula C26H27BrN2O4S2 and a molecular weight of 575.55 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4184590
Molecular FormulaC26H27BrN2O4S2
Molecular Weight575.55 g/mol
Exact Mass574.06
IUPAC Nameethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)c3ccc(Br)cc3)n(CCC3=CCCCC3)c(=O)c2c1C
InChIInChI=1S/C26H27BrN2O4S2/c1-3-33-25(32)22-16(2)21-23(35-22)28-26(34-15-20(30)18-9-11-19(27)12-10-18)29(24(21)31)14-13-17-7-5-4-6-8-17/h7,9-12H,3-6,8,13-15H2,1-2H3
InChIKeyDEGMSBXMLGZSIO-UHFFFAOYSA-N
XLogP6.57
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4176070
ethyl 3-[(3-chlorophenyl)methyl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195092
ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4640736
ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4180369
ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4608179
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5212759
ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3241304
N-(cyclohexen-1-yl)-N-ethyl-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 8586763
ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4172834
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4184781
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4184590) is ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)c3ccc(Br)cc3)n(CCC3=CCCCC3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DEGMSBXMLGZSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4S2/c1-3-33-25(32)22-16(2)21-23(35-22)28-26(34-15-20(30)18-9-11-19(27)12-10-18)29(24(21)31)14-13-17-7-5-4-6-8-17/h7,9-12H,3-6,8,13-15H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 575.55 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4184590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).