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

C19H18N2O3S2 — CID 78213968

IUPACmethyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2=NC(=O)C3C(=N2)SC2=C3CCCC2)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/h6-9,15H,2-5,10H2,1H3
InChIKeyBNJQUTAWOQUAKA-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.19
Rot. Bonds3

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

methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 78213968) 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-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID78213968
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Namemethyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2=NC(=O)C3C(=N2)SC2=C3CCCC2)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/h6-9,15H,2-5,10H2,1H3
InChIKeyBNJQUTAWOQUAKA-UHFFFAOYSA-N
XLogP4.19
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[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-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 78213968) is methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[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-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSC2=NC(=O)C3C(=N2)SC2=C3CCCC2)cc1.
What is the InChIKey of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is BNJQUTAWOQUAKA-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/h6-9,15H,2-5,10H2,1H3.
What are the key properties of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 386.50 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 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-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 78213968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).