N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide

C36H23N5O5S2 — CID 123160404

About N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide

N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide (PubChem CID 123160404) has the molecular formula C36H23N5O5S2 and a molecular weight of 669.74 g/mol. Its IUPAC name is N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 123160404
• Molecular Formula: C36H23N5O5S2
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.11
• IUPAC Name: N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide
• SMILES: COc1ccc2cc3c(N)c(C(=O)Nc4ccc(C(C)=O)cc4-c4c(C#N)sc5nc(-c6ccc7c(c6)OCO7)ccc45)sc3nc2c1
• InChI: InChI=1S/C36H23N5O5S2/c1-17(42)18-4-8-26(39-34(43)33-32(38)24-12-19-3-6-21(44-2)14-27(19)41-36(24)48-33)23(11-18)31-22-7-9-25(40-35(22)47-30(31)15-37)20-5-10-28-29(13-20)46-16-45-28/h3-14H,16,38H2,1-2H3,(H,39,43)
• InChIKey: MDTJOCWDHXBOAD-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 149.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide (CID 123160404) is N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide is COc1ccc2cc3c(N)c(C(=O)Nc4ccc(C(C)=O)cc4-c4c(C#N)sc5nc(-c6ccc7c(c6)OCO7)ccc45)sc3nc2c1.

What is the InChIKey of N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is MDTJOCWDHXBOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N5O5S2/c1-17(42)18-4-8-26(39-34(43)33-32(38)24-12-19-3-6-21(44-2)14-27(19)41-36(24)48-33)23(11-18)31-22-7-9-25(40-35(22)47-30(31)15-37)20-5-10-28-29(13-20)46-16-45-28/h3-14H,16,38H2,1-2H3,(H,39,43).

What are the key properties of N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide?

N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 669.74 g/mol, XLogP of 8.04, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-acetyl-2-[6-(1,3-benzodioxol-5-yl)-2-cyanothieno[2,3-b]pyridin-3-yl]phenyl]-3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 123160404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).