(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

C19H26N4OS2 — CID 8957685

IUPAC(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nnc(-c2cc3c(s2)CC[C@@H](CC)C3)n1C
InChIInChI=1S/C19H26N4OS2/c1-5-9-20-18(24)12(3)25-19-22-21-17(23(19)4)16-11-14-10-13(6-2)7-8-15(14)26-16/h5,11-13H,1,6-10H2,2-4H3,(H,20,24)/t12-,13+/m0/s1
InChIKeyWOOLYVHTSOQHLB-QWHCGFSZSA-N
MW390.58 g/mol
LogP3.84
Rot. Bonds7

About (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 8957685) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
PubChem CID8957685
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nnc(-c2cc3c(s2)CC[C@@H](CC)C3)n1C
InChIInChI=1S/C19H26N4OS2/c1-5-9-20-18(24)12(3)25-19-22-21-17(23(19)4)16-11-14-10-13(6-2)7-8-15(14)26-16/h5,11-13H,1,6-10H2,2-4H3,(H,20,24)/t12-,13+/m0/s1
InChIKeyWOOLYVHTSOQHLB-QWHCGFSZSA-N
XLogP3.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-carbamoyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7793239
(2R)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7793236
(2S)-N-carbamoyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41288586
(2R)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 51642399
N-(2-cyanoethyl)-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7793203
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole
CID 2532883
N-carbamoyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2500929
N-carbamoyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2500927
(2R)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8956186
(2S)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8956183
2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 41134213
2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 40972059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (CID 8957685) is (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)Sc1nnc(-c2cc3c(s2)CC[C@@H](CC)C3)n1C.
What is the InChIKey of (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is WOOLYVHTSOQHLB-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-5-9-20-18(24)12(3)25-19-22-21-17(23(19)4)16-11-14-10-13(6-2)7-8-15(14)26-16/h5,11-13H,1,6-10H2,2-4H3,(H,20,24)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 390.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 8957685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).