N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide

C25H24N2OS3 — CID 41139425

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1
InChIInChI=1S/C25H24N2OS3/c1-2-29-17-13-11-16(12-14-17)15-22(28)27-25-23(18-7-3-5-9-20(18)30-25)24-26-19-8-4-6-10-21(19)31-24/h4,6,8,10-14H,2-3,5,7,9,15H2,1H3,(H,27,28)
InChIKeyNFAZQKAFBXIEKL-UHFFFAOYSA-N
MW464.68 g/mol
LogP7.20
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 41139425) has the molecular formula C25H24N2OS3 and a molecular weight of 464.68 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID41139425
Molecular FormulaC25H24N2OS3
Molecular Weight464.68 g/mol
Exact Mass464.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1
InChIInChI=1S/C25H24N2OS3/c1-2-29-17-13-11-16(12-14-17)15-22(28)27-25-23(18-7-3-5-9-20(18)30-25)24-26-19-8-4-6-10-21(19)31-24/h4,6,8,10-14H,2-3,5,7,9,15H2,1H3,(H,27,28)
InChIKeyNFAZQKAFBXIEKL-UHFFFAOYSA-N
XLogP7.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 41028320
N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 57383564
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086431
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
CID 41099900
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
CID 3575425
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-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide
CID 4306824
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)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 43950891
ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate
CID 2325222
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980729
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethylsulfanylphenyl)acetamide
CID 41126618

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide (CID 41139425) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is NFAZQKAFBXIEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS3/c1-2-29-17-13-11-16(12-14-17)15-22(28)27-25-23(18-7-3-5-9-20(18)30-25)24-26-19-8-4-6-10-21(19)31-24/h4,6,8,10-14H,2-3,5,7,9,15H2,1H3,(H,27,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 464.68 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 41139425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).