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

C24H22N2O3S2 — CID 16848729

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1
InChIInChI=1S/C24H22N2O3S2/c1-28-14-11-12-18(29-2)16(13-14)22(27)26-24-21(15-7-3-5-9-19(15)30-24)23-25-17-8-4-6-10-20(17)31-23/h4,6,8,10-13H,3,5,7,9H2,1-2H3,(H,26,27)
InChIKeySNSVIIRUXPXFHO-UHFFFAOYSA-N
MW450.59 g/mol
LogP6.17
Rot. Bonds5

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

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide (PubChem CID 16848729) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide
PubChem CID16848729
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1
InChIInChI=1S/C24H22N2O3S2/c1-28-14-11-12-18(29-2)16(13-14)22(27)26-24-21(15-7-3-5-9-19(15)30-24)23-25-17-8-4-6-10-20(17)31-23/h4,6,8,10-13H,3,5,7,9H2,1-2H3,(H,26,27)
InChIKeySNSVIIRUXPXFHO-UHFFFAOYSA-N
XLogP6.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2,4-dimethoxybenzamide
CID 3308384
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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043198
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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 41028320
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine
CID 43968968
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086431
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide
CID 4205184
N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 43968512
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)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide
CID 5111555
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121040865

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]-2,5-dimethoxybenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide (CID 16848729) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide?
The InChIKey is SNSVIIRUXPXFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-28-14-11-12-18(29-2)16(13-14)22(27)26-24-21(15-7-3-5-9-19(15)30-24)23-25-17-8-4-6-10-20(17)31-23/h4,6,8,10-13H,3,5,7,9H2,1-2H3,(H,26,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide has a molecular weight of 450.59 g/mol, XLogP of 6.17, 5 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]-2,5-dimethoxybenzamide is sourced from PubChem (CID 16848729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).