ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H19ClN2O4S3 — CID 4176062

IUPACethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3csc4ccc(Cl)cc34)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C24H19ClN2O4S3/c1-3-30-23(29)20-13(2)19-21(34-20)26-24(27(22(19)28)10-16-5-4-8-31-16)33-12-14-11-32-18-7-6-15(25)9-17(14)18/h4-9,11H,3,10,12H2,1-2H3
InChIKeySUCCVVLDIPAJIY-UHFFFAOYSA-N
MW531.08 g/mol
LogP6.74
Rot. Bonds7

About ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4176062) has the molecular formula C24H19ClN2O4S3 and a molecular weight of 531.08 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4176062
Molecular FormulaC24H19ClN2O4S3
Molecular Weight531.08 g/mol
Exact Mass530.02
IUPAC Nameethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3csc4ccc(Cl)cc34)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C24H19ClN2O4S3/c1-3-30-23(29)20-13(2)19-21(34-20)26-24(27(22(19)28)10-16-5-4-8-31-16)33-12-14-11-32-18-7-6-15(25)9-17(14)18/h4-9,11H,3,10,12H2,1-2H3
InChIKeySUCCVVLDIPAJIY-UHFFFAOYSA-N
XLogP6.74
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195098
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
3-(furan-2-ylmethyl)-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3569111
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 932496
ethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5105542
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156
ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3541258
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5212759
2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one
CID 24558182
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 5100465
ethyl 5-methyl-3-[(4-methylphenyl)methyl]-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4610857

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4176062) is ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCc3csc4ccc(Cl)cc34)n(Cc3ccco3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SUCCVVLDIPAJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O4S3/c1-3-30-23(29)20-13(2)19-21(34-20)26-24(27(22(19)28)10-16-5-4-8-31-16)33-12-14-11-32-18-7-6-15(25)9-17(14)18/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 531.08 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4176062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).