3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide

C29H31ClF2N2O2S — CID 59780742

IUPAC3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cccc(OC(F)F)c2c1Cl
InChIInChI=1S/C29H31ClF2N2O2S/c1-3-33(4-2)16-7-8-17-34(19-20-14-15-21-10-5-6-11-22(21)18-20)28(35)27-26(30)25-23(36-29(31)32)12-9-13-24(25)37-27/h5-6,9-15,18,29H,3-4,7-8,16-17,19H2,1-2H3
InChIKeyTUPMRJVCMLJMMC-UHFFFAOYSA-N
MW545.10 g/mol
LogP8.07
Rot. Bonds12

About 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 59780742) has the molecular formula C29H31ClF2N2O2S and a molecular weight of 545.10 g/mol. Its IUPAC name is 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID59780742
Molecular FormulaC29H31ClF2N2O2S
Molecular Weight545.10 g/mol
Exact Mass544.18
IUPAC Name3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cccc(OC(F)F)c2c1Cl
InChIInChI=1S/C29H31ClF2N2O2S/c1-3-33(4-2)16-7-8-17-34(19-20-14-15-21-10-5-6-11-22(21)18-20)28(35)27-26(30)25-23(36-29(31)32)12-9-13-24(25)37-27/h5-6,9-15,18,29H,3-4,7-8,16-17,19H2,1-2H3
InChIKeyTUPMRJVCMLJMMC-UHFFFAOYSA-N
XLogP8.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59781076
N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247429
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781090
4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 158204011
N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247148
(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-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23653649
[3-chloro-4-(difluoromethoxy)-1-benzothiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone
CID 4775286
3-(difluoromethoxy)-N-ethyl-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 55761516
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 59780742) is 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide is CCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cccc(OC(F)F)c2c1Cl.
What is the InChIKey of 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is TUPMRJVCMLJMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N2O2S/c1-3-33(4-2)16-7-8-17-34(19-20-14-15-21-10-5-6-11-22(21)18-20)28(35)27-26(30)25-23(36-29(31)32)12-9-13-24(25)37-27/h5-6,9-15,18,29H,3-4,7-8,16-17,19H2,1-2H3.
What are the key properties of 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 545.10 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59780742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).