3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide

C23H19N3O3S — CID 70344377

IUPAC3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide
SMILESCc1ccoc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1
InChIInChI=1S/C23H19N3O3S/c1-15-8-11-29-20(15)21(27)24-18-6-4-16(5-7-18)22(28)26-14-19-3-2-10-25(19)13-17-9-12-30-23(17)26/h2-12H,13-14H2,1H3,(H,24,27)
InChIKeyRLIVYBIMAOEDHX-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.91
Rot. Bonds3

About 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide

3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide (PubChem CID 70344377) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide
PubChem CID70344377
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide
SMILESCc1ccoc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1
InChIInChI=1S/C23H19N3O3S/c1-15-8-11-29-20(15)21(27)24-18-6-4-16(5-7-18)22(28)26-14-19-3-2-10-25(19)13-17-9-12-30-23(17)26/h2-12H,13-14H2,1H3,(H,24,27)
InChIKeyRLIVYBIMAOEDHX-UHFFFAOYSA-N
XLogP4.91
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide with MolForge

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Related Compounds

2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 70343806
2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 70344850
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 15340667
2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide
CID 70344460
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713
3-methyl-N-[4-(4H-pyrrolo[1,2-a]quinoxaline-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 56636360
N-(4-aminophenyl)-3-methylfuran-2-carboxamide
CID 16772874
N-(4-ethylphenyl)-3-methylfuran-2-carboxamide
CID 18106134
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000
2-methyl-2-[4-[(3-methylfuran-2-carbonyl)amino]phenyl]propanoic acid
CID 80549404
N-[4-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]-3-methylfuran-2-carboxamide
CID 127034515
3-methyl-N-(4-propan-2-yloxyphenyl)furan-2-carboxamide
CID 110695656

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide?
The IUPAC name of 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide (CID 70344377) is 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide is Cc1ccoc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1.
What is the InChIKey of 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide?
The InChIKey is RLIVYBIMAOEDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-15-8-11-29-20(15)21(27)24-18-6-4-16(5-7-18)22(28)26-14-19-3-2-10-25(19)13-17-9-12-30-23(17)26/h2-12H,13-14H2,1H3,(H,24,27).
What are the key properties of 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide?
3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 70344377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).