2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C21H30N4O2S — CID 126439526

IUPAC2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCC[C@H]1CCc2sc(C(=O)N3CCC4(CC3)N=C(N(C)C)NC4=O)cc2C1
InChIInChI=1S/C21H30N4O2S/c1-4-5-14-6-7-16-15(12-14)13-17(28-16)18(26)25-10-8-21(9-11-25)19(27)22-20(23-21)24(2)3/h13-14H,4-12H2,1-3H3,(H,22,23,27)/t14-/m0/s1
InChIKeyWYAZTMKBCZTWHD-AWEZNQCLSA-N
MW402.56 g/mol
LogP2.68
Rot. Bonds3

About 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 126439526) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID126439526
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCC[C@H]1CCc2sc(C(=O)N3CCC4(CC3)N=C(N(C)C)NC4=O)cc2C1
InChIInChI=1S/C21H30N4O2S/c1-4-5-14-6-7-16-15(12-14)13-17(28-16)18(26)25-10-8-21(9-11-25)19(27)22-20(23-21)24(2)3/h13-14H,4-12H2,1-3H3,(H,22,23,27)/t14-/m0/s1
InChIKeyWYAZTMKBCZTWHD-AWEZNQCLSA-N
XLogP2.68
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203
5-propyl-N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 56751982
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261753
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901032
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
(5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 126429508
(4-methylpiperazin-1-yl)-(5-propyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
CID 70938070
2-cyclopentyl-1-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43057752
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 95292776
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
(5R)-N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109203

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 126439526) is 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCC[C@H]1CCc2sc(C(=O)N3CCC4(CC3)N=C(N(C)C)NC4=O)cc2C1.
What is the InChIKey of 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is WYAZTMKBCZTWHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-5-14-6-7-16-15(12-14)13-17(28-16)18(26)25-10-8-21(9-11-25)19(27)22-20(23-21)24(2)3/h13-14H,4-12H2,1-3H3,(H,22,23,27)/t14-/m0/s1.
What are the key properties of 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 402.56 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 126439526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).