ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate

C18H17N3O4S — CID 1134859

IUPACethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C=C2C(=O)NC(=S)NC2=O)c2ccccc21
InChIInChI=1S/C18H17N3O4S/c1-3-25-15(22)9-21-10(2)12(11-6-4-5-7-14(11)21)8-13-16(23)19-18(26)20-17(13)24/h4-8H,3,9H2,1-2H3,(H2,19,20,23,24,26)
InChIKeyJOPPRWLIEOHAEM-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.43
Rot. Bonds4

About ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate (PubChem CID 1134859) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate
PubChem CID1134859
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Nameethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C=C2C(=O)NC(=S)NC2=O)c2ccccc21
InChIInChI=1S/C18H17N3O4S/c1-3-25-15(22)9-21-10(2)12(11-6-4-5-7-14(11)21)8-13-16(23)19-18(26)20-17(13)24/h4-8H,3,9H2,1-2H3,(H2,19,20,23,24,26)
InChIKeyJOPPRWLIEOHAEM-UHFFFAOYSA-N
XLogP1.43
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate (CID 1134859) is ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(C=C2C(=O)NC(=S)NC2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate?
The InChIKey is JOPPRWLIEOHAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-25-15(22)9-21-10(2)12(11-6-4-5-7-14(11)21)8-13-16(23)19-18(26)20-17(13)24/h4-8H,3,9H2,1-2H3,(H2,19,20,23,24,26).
What are the key properties of ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate?
ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate has a molecular weight of 371.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 1134859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).