3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide

C30H35ClN2O3S — CID 59781076

IUPAC3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cc(OC)c(OC)cc2c1Cl
InChIInChI=1S/C30H35ClN2O3S/c1-5-32(6-2)15-9-10-16-33(20-21-13-14-22-11-7-8-12-23(22)17-21)30(34)29-28(31)24-18-25(35-3)26(36-4)19-27(24)37-29/h7-8,11-14,17-19H,5-6,9-10,15-16,20H2,1-4H3
InChIKeyVERZMJMUOOSAJW-UHFFFAOYSA-N
MW539.14 g/mol
LogP7.49
Rot. Bonds12

About 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 59781076) has the molecular formula C30H35ClN2O3S and a molecular weight of 539.14 g/mol. Its IUPAC name is 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID59781076
Molecular FormulaC30H35ClN2O3S
Molecular Weight539.14 g/mol
Exact Mass538.21
IUPAC Name3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cc(OC)c(OC)cc2c1Cl
InChIInChI=1S/C30H35ClN2O3S/c1-5-32(6-2)15-9-10-16-33(20-21-13-14-22-11-7-8-12-23(22)17-21)30(34)29-28(31)24-18-25(35-3)26(36-4)19-27(24)37-29/h7-8,11-14,17-19H,5-6,9-10,15-16,20H2,1-4H3
InChIKeyVERZMJMUOOSAJW-UHFFFAOYSA-N
XLogP7.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.14
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780980
3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780742
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781090
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
N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247148
N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247429
(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 59780976
(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
CID 145462542
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 26587111
3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 41346627
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-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 44927222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 59781076) is 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide is CCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cc(OC)c(OC)cc2c1Cl.
What is the InChIKey of 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VERZMJMUOOSAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3S/c1-5-32(6-2)15-9-10-16-33(20-21-13-14-22-11-7-8-12-23(22)17-21)30(34)29-28(31)24-18-25(35-3)26(36-4)19-27(24)37-29/h7-8,11-14,17-19H,5-6,9-10,15-16,20H2,1-4H3.
What are the key properties of 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 539.14 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59781076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).