N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide

C24H21FN2OS3 — CID 43980729

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H21FN2OS3/c1-14-6-11-17-20(12-14)31-24(22(17)23-26-18-4-2-3-5-19(18)30-23)27-21(28)13-29-16-9-7-15(25)8-10-16/h2-5,7-10,14H,6,11-13H2,1H3,(H,27,28)
InChIKeyFGPZEWLWFCBFBX-UHFFFAOYSA-N
MW468.64 g/mol
LogP7.02
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 43980729) has the molecular formula C24H21FN2OS3 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID43980729
Molecular FormulaC24H21FN2OS3
Molecular Weight468.64 g/mol
Exact Mass468.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H21FN2OS3/c1-14-6-11-17-20(12-14)31-24(22(17)23-26-18-4-2-3-5-19(18)30-23)27-21(28)13-29-16-9-7-15(25)8-10-16/h2-5,7-10,14H,6,11-13H2,1H3,(H,27,28)
InChIKeyFGPZEWLWFCBFBX-UHFFFAOYSA-N
XLogP7.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 57383564
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980732
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 43980960
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 121028607
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980620
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide
CID 121028621
methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 3259528
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-[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]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44994505
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide
CID 44989692

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide (CID 43980729) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide is CC1CCc2c(sc(NC(=O)CSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is FGPZEWLWFCBFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS3/c1-14-6-11-17-20(12-14)31-24(22(17)23-26-18-4-2-3-5-19(18)30-23)27-21(28)13-29-16-9-7-15(25)8-10-16/h2-5,7-10,14H,6,11-13H2,1H3,(H,27,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 468.64 g/mol, XLogP of 7.02, 5 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)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 43980729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).