phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H22N2O3S — CID 18204318

IUPACphenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCc1nc3ccccc3c3ccccc13)CCCC2
InChIInChI=1S/C25H22N2O3S/c1-15(28)26-24-23(19-11-5-7-13-22(19)31-24)25(29)30-14-21-18-10-3-2-8-16(18)17-9-4-6-12-20(17)27-21/h2-4,6,8-10,12H,5,7,11,13-14H2,1H3,(H,26,28)
InChIKeyHZTSWJVYDQZDPT-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.64
Rot. Bonds4

About phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18204318) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18204318
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Namephenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCc1nc3ccccc3c3ccccc13)CCCC2
InChIInChI=1S/C25H22N2O3S/c1-15(28)26-24-23(19-11-5-7-13-22(19)31-24)25(29)30-14-21-18-10-3-2-8-16(18)17-9-4-6-12-20(17)27-21/h2-4,6,8-10,12H,5,7,11,13-14H2,1H3,(H,26,28)
InChIKeyHZTSWJVYDQZDPT-UHFFFAOYSA-N
XLogP5.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533547
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975683
[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514286
ethyl 2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3457041
ethyl 2-[3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23889160
propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801

Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18204318) is phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OCc1nc3ccccc3c3ccccc13)CCCC2.
What is the InChIKey of phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HZTSWJVYDQZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-15(28)26-24-23(19-11-5-7-13-22(19)31-24)25(29)30-14-21-18-10-3-2-8-16(18)17-9-4-6-12-20(17)27-21/h2-4,6,8-10,12H,5,7,11,13-14H2,1H3,(H,26,28).
What are the key properties of phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18204318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).