methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate

C19H18N2O3S2 — CID 1068786

IUPACmethyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C19H18N2O3S2/c1-24-18(23)12-8-6-11(7-9-12)10-25-19-20-16(22)15-13-4-2-3-5-14(13)26-17(15)21-19/h6-9H,2-5,10H2,1H3,(H,20,21,22)
InChIKeyHWLNFNXCKVAQGO-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.94
Rot. Bonds4

About methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 1068786) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID1068786
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Namemethyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C19H18N2O3S2/c1-24-18(23)12-8-6-11(7-9-12)10-25-19-20-16(22)15-13-4-2-3-5-14(13)26-17(15)21-19/h6-9H,2-5,10H2,1H3,(H,20,21,22)
InChIKeyHWLNFNXCKVAQGO-UHFFFAOYSA-N
XLogP3.94
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 1068786) is methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is HWLNFNXCKVAQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-24-18(23)12-8-6-11(7-9-12)10-25-19-20-16(22)15-13-4-2-3-5-14(13)26-17(15)21-19/h6-9H,2-5,10H2,1H3,(H,20,21,22).
What are the key properties of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 386.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 1068786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).