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

C28H29N3O2S — CID 93480536

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

N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93480536) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480536
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](Nc2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C28H29N3O2S/c1-18(2)19-12-14-20(15-13-19)26(30-24-11-5-6-16-29-24)25-21-8-3-4-10-23(21)34-28(25)31-27(32)22-9-7-17-33-22/h5-7,9,11-18,26H,3-4,8,10H2,1-2H3,(H,29,30)(H,31,32)/t26-/m1/s1
• InChIKey: QJNIIAAYMKHARJ-AREMUKBSSA-N
• XLogP: 7.19
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93480536) is N-[3-[(R)-(4-propan-2-ylphenyl)-(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)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC(C)c1ccc([C@@H](Nc2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1.

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

The InChIKey is QJNIIAAYMKHARJ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-18(2)19-12-14-20(15-13-19)26(30-24-11-5-6-16-29-24)25-21-8-3-4-10-23(21)34-28(25)31-27(32)22-9-7-17-33-22/h5-7,9,11-18,26H,3-4,8,10H2,1-2H3,(H,29,30)(H,31,32)/t26-/m1/s1.

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

N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).