3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide

C28H29Cl3N2OS — CID 59780980

IUPAC3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C28H29Cl3N2OS/c1-3-32(4-2)13-7-8-14-33(18-19-11-12-20-9-5-6-10-21(20)15-19)28(34)27-26(31)25-23(30)16-22(29)17-24(25)35-27/h5-6,9-12,15-17H,3-4,7-8,13-14,18H2,1-2H3
InChIKeyMXRQZHUXQUNAMP-UHFFFAOYSA-N
MW547.98 g/mol
LogP8.78
Rot. Bonds10

About 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 59780980) has the molecular formula C28H29Cl3N2OS and a molecular weight of 547.98 g/mol. Its IUPAC name is 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID59780980
Molecular FormulaC28H29Cl3N2OS
Molecular Weight547.98 g/mol
Exact Mass546.11
IUPAC Name3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C28H29Cl3N2OS/c1-3-32(4-2)13-7-8-14-33(18-19-11-12-20-9-5-6-10-21(20)15-19)28(34)27-26(31)25-23(30)16-22(29)17-24(25)35-27/h5-6,9-12,15-17H,3-4,7-8,13-14,18H2,1-2H3
InChIKeyMXRQZHUXQUNAMP-UHFFFAOYSA-N
XLogP8.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.98
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780742
3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59781076
(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 59780976
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781090
N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247429
4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 158204011
(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
CID 145462542
ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 132590861
N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247148
N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 4546244
4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781069
N-benzyl-3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3808929

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 59780980) is 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide is CCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MXRQZHUXQUNAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2OS/c1-3-32(4-2)13-7-8-14-33(18-19-11-12-20-9-5-6-10-21(20)15-19)28(34)27-26(31)25-23(30)16-22(29)17-24(25)35-27/h5-6,9-12,15-17H,3-4,7-8,13-14,18H2,1-2H3.
What are the key properties of 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 547.98 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59780980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).