(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C18H17N5O3S — CID 8603337

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)OCc3nc(N)nc(N)n3)sc1-2
InChIInChI=1S/C18H17N5O3S/c1-25-11-4-5-12-9(6-11)2-3-10-7-13(27-15(10)12)16(24)26-8-14-21-17(19)23-18(20)22-14/h4-7H,2-3,8H2,1H3,(H4,19,20,21,22,23)
InChIKeyYZGJLCCKBZVORQ-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.23
Rot. Bonds4

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 8603337) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID8603337
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)OCc3nc(N)nc(N)n3)sc1-2
InChIInChI=1S/C18H17N5O3S/c1-25-11-4-5-12-9(6-11)2-3-10-7-13(27-15(10)12)16(24)26-8-14-21-17(19)23-18(20)22-14/h4-7H,2-3,8H2,1H3,(H4,19,20,21,22,23)
InChIKeyYZGJLCCKBZVORQ-UHFFFAOYSA-N
XLogP2.23
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
(3-methylphenyl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428964
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2502027
ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 17421979
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683699
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683716
[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683720
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683725
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428721

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 8603337) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COc1ccc2c(c1)CCc1cc(C(=O)OCc3nc(N)nc(N)n3)sc1-2.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is YZGJLCCKBZVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-25-11-4-5-12-9(6-11)2-3-10-7-13(27-15(10)12)16(24)26-8-14-21-17(19)23-18(20)22-14/h4-7H,2-3,8H2,1H3,(H4,19,20,21,22,23).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 8603337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).