[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium

C19H27N4O4S2+ — CID 2440076

IUPAC[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O4S2/c1-2-23(10-17(24)21-13-7-8-29(26,27)12-13)11-18(25)22-19-15(9-20)14-5-3-4-6-16(14)28-19/h13H,2-8,10-12H2,1H3,(H,21,24)(H,22,25)/p+1/t13-/m1/s1
InChIKeyZQWLSBMQJMASTM-CYBMUJFWSA-O
MW439.58 g/mol
LogP-0.35
Rot. Bonds7

About [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium (PubChem CID 2440076) has the molecular formula C19H27N4O4S2+ and a molecular weight of 439.58 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
PubChem CID2440076
Molecular FormulaC19H27N4O4S2+
Molecular Weight439.58 g/mol
Exact Mass439.15
IUPAC Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O4S2/c1-2-23(10-17(24)21-13-7-8-29(26,27)12-13)11-18(25)22-19-15(9-20)14-5-3-4-6-16(14)28-19/h13H,2-8,10-12H2,1H3,(H,21,24)(H,22,25)/p+1/t13-/m1/s1
InChIKeyZQWLSBMQJMASTM-CYBMUJFWSA-O
XLogP-0.35
TPSA120.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 95568336
2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41093555
[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
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium
CID 8541756
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028873

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium (CID 2440076) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium?
The InChIKey is ZQWLSBMQJMASTM-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H26N4O4S2/c1-2-23(10-17(24)21-13-7-8-29(26,27)12-13)11-18(25)22-19-15(9-20)14-5-3-4-6-16(14)28-19/h13H,2-8,10-12H2,1H3,(H,21,24)(H,22,25)/p+1/t13-/m1/s1.
What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium?
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium has a molecular weight of 439.58 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 2440076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).