N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C26H23N3O4S — CID 93479972

About N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479972) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479972
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1sc2c(c1[C@H](Nc1ccccn1)c1ccc3c(c1)OCO3)CCCC2)c1ccco1
• InChI: InChI=1S/C26H23N3O4S/c30-25(19-7-5-13-31-19)29-26-23(17-6-1-2-8-21(17)34-26)24(28-22-9-3-4-12-27-22)16-10-11-18-20(14-16)33-15-32-18/h3-5,7,9-14,24H,1-2,6,8,15H2,(H,27,28)(H,29,30)/t24-/m1/s1
• InChIKey: MLLOVZGZHMXQNY-XMMPIXPASA-N
• XLogP: 5.80
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479972) is N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is O=C(Nc1sc2c(c1[C@H](Nc1ccccn1)c1ccc3c(c1)OCO3)CCCC2)c1ccco1.

What is the InChIKey of N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is MLLOVZGZHMXQNY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-25(19-7-5-13-31-19)29-26-23(17-6-1-2-8-21(17)34-26)24(28-22-9-3-4-12-27-22)16-10-11-18-20(14-16)33-15-32-18/h3-5,7,9-14,24H,1-2,6,8,15H2,(H,27,28)(H,29,30)/t24-/m1/s1.

What are the key properties of N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).