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

C26H26N2O2S3 — CID 41086431

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1
InChIInChI=1S/C26H26N2O2S3/c1-30-17-12-14-18(15-13-17)31-16-6-11-23(29)28-26-24(19-7-2-4-9-21(19)32-26)25-27-20-8-3-5-10-22(20)33-25/h3,5,8,10,12-15H,2,4,6-7,9,11,16H2,1H3,(H,28,29)
InChIKeyXREBEVKVZUDHLM-UHFFFAOYSA-N
MW494.71 g/mol
LogP7.42
Rot. Bonds8

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

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 41086431) has the molecular formula C26H26N2O2S3 and a molecular weight of 494.71 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID41086431
Molecular FormulaC26H26N2O2S3
Molecular Weight494.71 g/mol
Exact Mass494.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1
InChIInChI=1S/C26H26N2O2S3/c1-30-17-12-14-18(15-13-17)31-16-6-11-23(29)28-26-24(19-7-2-4-9-21(19)32-26)25-27-20-8-3-5-10-22(20)33-25/h3,5,8,10,12-15H,2,4,6-7,9,11,16H2,1H3,(H,28,29)
InChIKeyXREBEVKVZUDHLM-UHFFFAOYSA-N
XLogP7.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
CID 41139425
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)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 57383564
methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993880
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41086460
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide
CID 16848729
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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide
CID 4205184
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582905
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41086630
N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide
CID 4122292
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
CID 3575425

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]-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide (CID 41086431) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide is COc1ccc(SCCCC(=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]-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is XREBEVKVZUDHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S3/c1-30-17-12-14-18(15-13-17)31-16-6-11-23(29)28-26-24(19-7-2-4-9-21(19)32-26)25-27-20-8-3-5-10-22(20)33-25/h3,5,8,10,12-15H,2,4,6-7,9,11,16H2,1H3,(H,28,29).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide has a molecular weight of 494.71 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 41086431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).