ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

C22H24N2O3S2 — CID 3677340

IUPACethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)CC3
InChIInChI=1S/C22H24N2O3S2/c1-3-27-18(25)13-28-22-23-20-19(16-11-14(2)9-10-17(16)29-20)21(26)24(22)12-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyFBLQDAZYPRQRBB-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 3677340) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID3677340
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Nameethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)CC3
InChIInChI=1S/C22H24N2O3S2/c1-3-27-18(25)13-28-22-23-20-19(16-11-14(2)9-10-17(16)29-20)21(26)24(22)12-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyFBLQDAZYPRQRBB-UHFFFAOYSA-N
XLogP4.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 3677340) is ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)CC3.
What is the InChIKey of ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is FBLQDAZYPRQRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-3-27-18(25)13-28-22-23-20-19(16-11-14(2)9-10-17(16)29-20)21(26)24(22)12-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3.
What are the key properties of ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 428.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-benzyl-6-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 3677340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).