N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

C25H26N6OS2 — CID 5290459

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H26N6OS2/c1-4-19(23(32)28-24-17(13-26)15-9-6-8-12-20(15)33-24)34-25-27-22-21(29-30-25)16-10-5-7-11-18(16)31(22)14(2)3/h5,7,10-11,14,19H,4,6,8-9,12H2,1-3H3,(H,28,32)
InChIKeyMFLKDGNQYJZFBW-UHFFFAOYSA-N
MW490.66 g/mol
LogP5.88
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 5290459) has the molecular formula C25H26N6OS2 and a molecular weight of 490.66 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
PubChem CID5290459
Molecular FormulaC25H26N6OS2
Molecular Weight490.66 g/mol
Exact Mass490.16
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H26N6OS2/c1-4-19(23(32)28-24-17(13-26)15-9-6-8-12-20(15)33-24)34-25-27-22-21(29-30-25)16-10-5-7-11-18(16)31(22)14(2)3/h5,7,10-11,14,19H,4,6,8-9,12H2,1-3H3,(H,28,32)
InChIKeyMFLKDGNQYJZFBW-UHFFFAOYSA-N
XLogP5.88
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide with MolForge

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Related Compounds

(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6407729
N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23857931
ethyl 2-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5287137
ethyl 2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5289929
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301909
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 7046286
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 7046285
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 2235319
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide
CID 41003077
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 41100977
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41189030
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6406931

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (CID 5290459) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is CCC(Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The InChIKey is MFLKDGNQYJZFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS2/c1-4-19(23(32)28-24-17(13-26)15-9-6-8-12-20(15)33-24)34-25-27-22-21(29-30-25)16-10-5-7-11-18(16)31(22)14(2)3/h5,7,10-11,14,19H,4,6,8-9,12H2,1-3H3,(H,28,32).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 490.66 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 5290459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).