3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride

C24H27Cl2N3O3S2 — CID 44927222

IUPAC3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIInChI=1S/C24H26ClN3O3S2.ClH/c1-5-27(6-2)13-14-28(23(29)22-19(25)15-9-7-8-10-18(15)32-22)24-26-20-16(30-3)11-12-17(31-4)21(20)33-24;/h7-12H,5-6,13-14H2,1-4H3;1H
InChIKeyYJPYAGNDBNYJCR-UHFFFAOYSA-N
MW540.54 g/mol
LogP6.59
Rot. Bonds9

About 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride

3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 44927222) has the molecular formula C24H27Cl2N3O3S2 and a molecular weight of 540.54 g/mol. Its IUPAC name is 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID44927222
Molecular FormulaC24H27Cl2N3O3S2
Molecular Weight540.54 g/mol
Exact Mass539.09
IUPAC Name3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIInChI=1S/C24H26ClN3O3S2.ClH/c1-5-27(6-2)13-14-28(23(29)22-19(25)15-9-7-8-10-18(15)32-22)24-26-20-16(30-3)11-12-17(31-4)21(20)33-24;/h7-12H,5-6,13-14H2,1-4H3;1H
InChIKeyYJPYAGNDBNYJCR-UHFFFAOYSA-N
XLogP6.59
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 41346627
3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44931384
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7512003
2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927192
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 41076398
methyl 2-[2-(diethylamino)ethyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961719
3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30711109
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922652
2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41341180
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43962406
3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922966
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
CID 43962649

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride (CID 44927222) is 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(OC)ccc(OC)c2s1.Cl.
What is the InChIKey of 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is YJPYAGNDBNYJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S2.ClH/c1-5-27(6-2)13-14-28(23(29)22-19(25)15-9-7-8-10-18(15)32-22)24-26-20-16(30-3)11-12-17(31-4)21(20)33-24;/h7-12H,5-6,13-14H2,1-4H3;1H.
What are the key properties of 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 540.54 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44927222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).