ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

C23H20N2O3S2 — CID 58691656

IUPACethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H20N2O3S2/c1-2-28-19(26)15-30-23-24-21-20(18(14-29-21)17-11-7-4-8-12-17)22(27)25(23)13-16-9-5-3-6-10-16/h3-12,14H,2,13,15H2,1H3
InChIKeyUOZFPEWAKGRNAP-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.83
Rot. Bonds7

About ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (PubChem CID 58691656) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
PubChem CID58691656
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Nameethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H20N2O3S2/c1-2-28-19(26)15-30-23-24-21-20(18(14-29-21)17-11-7-4-8-12-17)22(27)25(23)13-16-9-5-3-6-10-16/h3-12,14H,2,13,15H2,1H3
InChIKeyUOZFPEWAKGRNAP-UHFFFAOYSA-N
XLogP4.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 1184262
ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate
CID 3876669
N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 8809714
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3985186
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide
CID 8809719
ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 982706
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 3332160
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (CID 58691656) is ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The InChIKey is UOZFPEWAKGRNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-2-28-19(26)15-30-23-24-21-20(18(14-29-21)17-11-7-4-8-12-17)22(27)25(23)13-16-9-5-3-6-10-16/h3-12,14H,2,13,15H2,1H3.
What are the key properties of ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate has a molecular weight of 436.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58691656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).