methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

C20H19N5O3S2 — CID 6417100

IUPACmethyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nnc2c3ccccc3n(C(C)C)c2n1
InChIInChI=1S/C20H19N5O3S2/c1-11(2)25-14-7-5-4-6-12(14)16-18(25)22-20(24-23-16)30-10-15(26)21-13-8-9-29-17(13)19(27)28-3/h4-9,11H,10H2,1-3H3,(H,21,26)
InChIKeyBMGVWAYPHPLNLI-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.14
Rot. Bonds6

About methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 6417100) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID6417100
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Namemethyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nnc2c3ccccc3n(C(C)C)c2n1
InChIInChI=1S/C20H19N5O3S2/c1-11(2)25-14-7-5-4-6-12(14)16-18(25)22-20(24-23-16)30-10-15(26)21-13-8-9-29-17(13)19(27)28-3/h4-9,11H,10H2,1-3H3,(H,21,26)
InChIKeyBMGVWAYPHPLNLI-UHFFFAOYSA-N
XLogP4.14
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 6417100) is methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nnc2c3ccccc3n(C(C)C)c2n1.
What is the InChIKey of methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is BMGVWAYPHPLNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-11(2)25-14-7-5-4-6-12(14)16-18(25)22-20(24-23-16)30-10-15(26)21-13-8-9-29-17(13)19(27)28-3/h4-9,11H,10H2,1-3H3,(H,21,26).
What are the key properties of methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 441.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 6417100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).