dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium

C22H30N3O2S+ — CID 2220322

IUPACdimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCCC[NH+](C)C)CCCC2
InChIInChI=1S/C22H29N3O2S/c1-15-9-4-5-10-16(15)20(26)24-22-19(17-11-6-7-12-18(17)28-22)21(27)23-13-8-14-25(2)3/h4-5,9-10H,6-8,11-14H2,1-3H3,(H,23,27)(H,24,26)/p+1
InChIKeyBEGTYJTZHMUBRM-UHFFFAOYSA-O
MW400.57 g/mol
LogP2.45
Rot. Bonds7

About dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium

dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium (PubChem CID 2220322) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium
PubChem CID2220322
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Namedimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCCC[NH+](C)C)CCCC2
InChIInChI=1S/C22H29N3O2S/c1-15-9-4-5-10-16(15)20(26)24-22-19(17-11-6-7-12-18(17)28-22)21(27)23-13-8-14-25(2)3/h4-5,9-10H,6-8,11-14H2,1-3H3,(H,23,27)(H,24,26)/p+1
InChIKeyBEGTYJTZHMUBRM-UHFFFAOYSA-O
XLogP2.45
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium with MolForge

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Related Compounds

2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
N-methyl-2-[(2-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 745132
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(2-bromobenzoyl)amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120928
2-[(2-methoxybenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146628
2-[(2-methylbenzoyl)amino]-N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4545302
N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6618024
[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate
CID 18883685
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium (CID 2220322) is dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium is Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCCC[NH+](C)C)CCCC2.
What is the InChIKey of dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium?
The InChIKey is BEGTYJTZHMUBRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-15-9-4-5-10-16(15)20(26)24-22-19(17-11-6-7-12-18(17)28-22)21(27)23-13-8-14-25(2)3/h4-5,9-10H,6-8,11-14H2,1-3H3,(H,23,27)(H,24,26)/p+1.
What are the key properties of dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium?
dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium is sourced from PubChem (CID 2220322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).