2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide

C24H30N2O3S2 — CID 3759078

IUPAC2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)CC1c2nc(-c3ccsc3)sc2CC2C(C)(CO)C(O)CCC12C
InChIInChI=1S/C24H30N2O3S2/c1-5-9-26(4)20(29)11-16-21-17(31-22(25-21)15-7-10-30-13-15)12-18-23(16,2)8-6-19(28)24(18,3)14-27/h1,7,10,13,16,18-19,27-28H,6,8-9,11-12,14H2,2-4H3
InChIKeySUNXMVAVXSLRID-UHFFFAOYSA-N
MW458.65 g/mol
LogP3.77
Rot. Bonds5

About 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide (PubChem CID 3759078) has the molecular formula C24H30N2O3S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide
PubChem CID3759078
Molecular FormulaC24H30N2O3S2
Molecular Weight458.65 g/mol
Exact Mass458.17
IUPAC Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)CC1c2nc(-c3ccsc3)sc2CC2C(C)(CO)C(O)CCC12C
InChIInChI=1S/C24H30N2O3S2/c1-5-9-26(4)20(29)11-16-21-17(31-22(25-21)15-7-10-30-13-15)12-18-23(16,2)8-6-19(28)24(18,3)14-27/h1,7,10,13,16,18-19,27-28H,6,8-9,11-12,14H2,2-4H3
InChIKeySUNXMVAVXSLRID-UHFFFAOYSA-N
XLogP3.77
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide with MolForge

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Related Compounds

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone
CID 3832624
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 3852684
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883179
N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
CID 3856098
2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
CID 162856498
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883169
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 3575207
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
CID 3792312
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
CID 11883136
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883083
2-[7-hydroxy-8-(hydroxymethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide
CID 3741264
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide
CID 3827269

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide (CID 3759078) is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide is C#CCN(C)C(=O)CC1c2nc(-c3ccsc3)sc2CC2C(C)(CO)C(O)CCC12C.
What is the InChIKey of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide?
The InChIKey is SUNXMVAVXSLRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S2/c1-5-9-26(4)20(29)11-16-21-17(31-22(25-21)15-7-10-30-13-15)12-18-23(16,2)8-6-19(28)24(18,3)14-27/h1,7,10,13,16,18-19,27-28H,6,8-9,11-12,14H2,2-4H3.
What are the key properties of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide?
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide has a molecular weight of 458.65 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 3759078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).