ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate

C20H21N7O3S2 — CID 2963030

IUPACethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1
InChIInChI=1S/C20H21N7O3S2/c1-4-13(18(29)22-20-25-23-14(32-20)10-15(28)30-5-2)31-19-21-17-16(24-26-19)11-8-6-7-9-12(11)27(17)3/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,29)
InChIKeyXICNUUJMMQQYKH-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.98
Rot. Bonds8

About ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 2963030) has the molecular formula C20H21N7O3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID2963030
Molecular FormulaC20H21N7O3S2
Molecular Weight471.57 g/mol
Exact Mass471.11
IUPAC Nameethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1
InChIInChI=1S/C20H21N7O3S2/c1-4-13(18(29)22-20-25-23-14(32-20)10-15(28)30-5-2)31-19-21-17-16(24-26-19)11-8-6-7-9-12(11)27(17)3/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,29)
InChIKeyXICNUUJMMQQYKH-UHFFFAOYSA-N
XLogP2.98
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Related Compounds

(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetic acid
CID 3129877
3-[3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propyl]-1H-benzimidazol-2-one
CID 5310786
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
ethyl 2-({2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 3238672
Ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6401440
N-Cyclopropyl-2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 24792694
N-(5-Methyl-isoxazol-3-yl)-2-(9-propyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butyramide
CID 2913979
ethyl 6-oxo-6-(2-oxo-5-{[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl}-2,3-dihydro-1H-imidazol-4-yl)hexanoate
CID 2963035
N-Cyclopentyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3151833
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 650356
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]butanamide
CID 2893260
2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2893833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate (CID 2963030) is ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1.
What is the InChIKey of ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is XICNUUJMMQQYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S2/c1-4-13(18(29)22-20-25-23-14(32-20)10-15(28)30-5-2)31-19-21-17-16(24-26-19)11-8-6-7-9-12(11)27(17)3/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,29).
What are the key properties of ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 471.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 2963030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).