CID 158509042

C9H13B15N3O2S — CID 158509042

IUPAC—
SMILESCCOC(=O)CSc1cc(C)nc(N)n1.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C9H13N3O2S.B15/c1-3-14-8(13)5-15-7-4-6(2)11-9(10)12-7;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h4H,3,5H2,1-2H3,(H2,10,11,12);
InChIKeyGYVCGOQZIGGUFE-UHFFFAOYSA-N
MW389.47 g/mol
LogP-4.69
Rot. Bonds10

About CID 158509042

CID 158509042 (PubChem CID 158509042) has the molecular formula C9H13B15N3O2S and a molecular weight of 389.47 g/mol.

Molecular Properties

Compound NameCID 158509042
PubChem CID158509042
Molecular FormulaC9H13B15N3O2S
Molecular Weight389.47 g/mol
Exact Mass392.21
IUPAC Name—
SMILESCCOC(=O)CSc1cc(C)nc(N)n1.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C9H13N3O2S.B15/c1-3-14-8(13)5-15-7-4-6(2)11-9(10)12-7;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h4H,3,5H2,1-2H3,(H2,10,11,12);
InChIKeyGYVCGOQZIGGUFE-UHFFFAOYSA-N
XLogP-4.69
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 5-4.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanylacetate
CID 742811
ethyl 2-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanylacetate
CID 80922929
2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-N,N-diethylacetamide
CID 114235096
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide;hydrochloride
CID 117068723
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
CID 80885528
ethyl 2-(6-hydrazinyl-2-methylpyrimidin-4-yl)sulfanylacetate
CID 80923704
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
methyl 2-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 80885529
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538

Frequently Asked Questions

What is the IUPAC name of CID 158509042?
The IUPAC name of CID 158509042 (CID 158509042) is not available.
What is the SMILES notation for CID 158509042?
The canonical SMILES for CID 158509042 is CCOC(=O)CSc1cc(C)nc(N)n1.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158509042?
The InChIKey is GYVCGOQZIGGUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S.B15/c1-3-14-8(13)5-15-7-4-6(2)11-9(10)12-7;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h4H,3,5H2,1-2H3,(H2,10,11,12);.
What are the key properties of CID 158509042?
CID 158509042 has a molecular weight of 389.47 g/mol, XLogP of -4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158509042 is sourced from PubChem (CID 158509042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).