N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride

C24H24ClN3O2S3 — CID 44994505

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1.Cl
InChIInChI=1S/C24H23N3O2S3.ClH/c1-27-12-11-17-20(13-27)32-24(22(17)23-25-18-5-3-4-6-19(18)31-23)26-21(28)14-30-16-9-7-15(29-2)8-10-16;/h3-10H,11-14H2,1-2H3,(H,26,28);1H
InChIKeyNUJOTSCMURPGAN-UHFFFAOYSA-N
MW518.13 g/mol
LogP6.17
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride (PubChem CID 44994505) has the molecular formula C24H24ClN3O2S3 and a molecular weight of 518.13 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
PubChem CID44994505
Molecular FormulaC24H24ClN3O2S3
Molecular Weight518.13 g/mol
Exact Mass517.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1.Cl
InChIInChI=1S/C24H23N3O2S3.ClH/c1-27-12-11-17-20(13-27)32-24(22(17)23-25-18-5-3-4-6-19(18)31-23)26-21(28)14-30-16-9-7-15(29-2)8-10-16;/h3-10H,11-14H2,1-2H3,(H,26,28);1H
InChIKeyNUJOTSCMURPGAN-UHFFFAOYSA-N
XLogP6.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.13
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide
CID 43950698
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylsulfanylpropanamide
CID 4653790
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenoxy)acetamide;hydrochloride
CID 44826462
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 43950600
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide
CID 43950623
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dimethoxybenzamide
CID 3308384
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylsulfanylacetamide
CID 29033966
N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991271
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 41151935
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44826435
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44827652
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086431

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride (CID 44994505) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride is COc1ccc(SCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1.Cl.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The InChIKey is NUJOTSCMURPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S3.ClH/c1-27-12-11-17-20(13-27)32-24(22(17)23-25-18-5-3-4-6-19(18)31-23)26-21(28)14-30-16-9-7-15(29-2)8-10-16;/h3-10H,11-14H2,1-2H3,(H,26,28);1H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride has a molecular weight of 518.13 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 44994505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).