N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C34H30ClN5O6S — CID 171132000

About N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 171132000) has the molecular formula C34H30ClN5O6S and a molecular weight of 672.16 g/mol. Its IUPAC name is N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 171132000
• Molecular Formula: C34H30ClN5O6S
• Molecular Weight: 672.16 g/mol
• Exact Mass: 671.16
• IUPAC Name: N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1c(C=NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)c(CC2CC(c3ccc(Cl)cc3)=NO2)c(OC)c2c1OCO2
• InChI: InChI=1S/C34H30ClN5O6S/c1-18-13-19(2)37-34-26(18)27(40-11-5-6-12-40)32(47-34)33(41)38-36-16-24-23(28(42-3)30-31(29(24)43-4)45-17-44-30)14-22-15-25(39-46-22)20-7-9-21(35)10-8-20/h5-13,16,22H,14-15,17H2,1-4H3,(H,38,41)
• InChIKey: SHNPHGVHBOFCHH-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 117.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.16
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 171132000) is N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is COc1c(C=NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)c(CC2CC(c3ccc(Cl)cc3)=NO2)c(OC)c2c1OCO2.

What is the InChIKey of N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is SHNPHGVHBOFCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN5O6S/c1-18-13-19(2)37-34-26(18)27(40-11-5-6-12-40)32(47-34)33(41)38-36-16-24-23(28(42-3)30-31(29(24)43-4)45-17-44-30)14-22-15-25(39-46-22)20-7-9-21(35)10-8-20/h5-13,16,22H,14-15,17H2,1-4H3,(H,38,41).

What are the key properties of N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?

N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 672.16 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 171132000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).