[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C19H29N4O2S+ — CID 8907491

IUPAC[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)CC(=O)NC(C)C
InChIInChI=1S/C19H28N4O2S/c1-5-23(10-17(24)21-12(2)3)11-18(25)22-19-15(9-20)14-7-6-13(4)8-16(14)26-19/h12-13H,5-8,10-11H2,1-4H3,(H,21,24)(H,22,25)/p+1/t13-/m1/s1
InChIKeyKHNUMEMZIDKBMZ-CYBMUJFWSA-O
MW377.53 g/mol
LogP1.11
Rot. Bonds7

About [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8907491) has the molecular formula C19H29N4O2S+ and a molecular weight of 377.53 g/mol. Its IUPAC name is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8907491
Molecular FormulaC19H29N4O2S+
Molecular Weight377.53 g/mol
Exact Mass377.20
IUPAC Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)CC(=O)NC(C)C
InChIInChI=1S/C19H28N4O2S/c1-5-23(10-17(24)21-12(2)3)11-18(25)22-19-15(9-20)14-7-6-13(4)8-16(14)26-19/h12-13H,5-8,10-11H2,1-4H3,(H,21,24)(H,22,25)/p+1/t13-/m1/s1
InChIKeyKHNUMEMZIDKBMZ-CYBMUJFWSA-O
XLogP1.11
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium
CID 8541756
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78831082
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide
CID 62835747
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 899066
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
3-(aminomethyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 81084185
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 2684366

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8907491) is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC[NH+](CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)CC(=O)NC(C)C.
What is the InChIKey of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is KHNUMEMZIDKBMZ-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H28N4O2S/c1-5-23(10-17(24)21-12(2)3)11-18(25)22-19-15(9-20)14-7-6-13(4)8-16(14)26-19/h12-13H,5-8,10-11H2,1-4H3,(H,21,24)(H,22,25)/p+1/t13-/m1/s1.
What are the key properties of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 377.53 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8907491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).