methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C15H12N2O2S2 — CID 61406657

IUPACmethyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cc3ccccc3s2)nc1=S
InChIInChI=1S/C15H12N2O2S2/c1-8-12(15(18)19-2)14(20)17-13(16-8)11-7-9-5-3-4-6-10(9)21-11/h3-7H,1-2H3,(H,16,17,20)
InChIKeyYUKSLGLWBKUNBI-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.12
Rot. Bonds2

About methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 61406657) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID61406657
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Namemethyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cc3ccccc3s2)nc1=S
InChIInChI=1S/C15H12N2O2S2/c1-8-12(15(18)19-2)14(20)17-13(16-8)11-7-9-5-3-4-6-10(9)21-11/h3-7H,1-2H3,(H,16,17,20)
InChIKeyYUKSLGLWBKUNBI-UHFFFAOYSA-N
XLogP4.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 61406657) is methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(-c2cc3ccccc3s2)nc1=S.
What is the InChIKey of methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is YUKSLGLWBKUNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-8-12(15(18)19-2)14(20)17-13(16-8)11-7-9-5-3-4-6-10(9)21-11/h3-7H,1-2H3,(H,16,17,20).
What are the key properties of methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 61406657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).