N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C26H25N3OS2 — CID 93479998

About N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 93479998) has the molecular formula C26H25N3OS2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• PubChem CID: 93479998
• Molecular Formula: C26H25N3OS2
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.14
• IUPAC Name: N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• SMILES: Cc1ccnc(N[C@H](c2cccs2)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)c1
• InChI: InChI=1S/C26H25N3OS2/c1-17-13-14-27-22(16-17)28-24(21-12-7-15-31-21)23-19-10-5-6-11-20(19)32-26(23)29-25(30)18-8-3-2-4-9-18/h2-4,7-9,12-16,24H,5-6,10-11H2,1H3,(H,27,28)(H,29,30)/t24-/m1/s1
• InChIKey: HXGCGLVMNTZBIX-XMMPIXPASA-N
• XLogP: 6.85
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The IUPAC name of N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 93479998) is N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

What is the SMILES notation for N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The canonical SMILES for N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is Cc1ccnc(N[C@H](c2cccs2)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)c1.

What is the InChIKey of N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The InChIKey is HXGCGLVMNTZBIX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25N3OS2/c1-17-13-14-27-22(16-17)28-24(21-12-7-15-31-21)23-19-10-5-6-11-20(19)32-26(23)29-25(30)18-8-3-2-4-9-18/h2-4,7-9,12-16,24H,5-6,10-11H2,1H3,(H,27,28)(H,29,30)/t24-/m1/s1.

What are the key properties of N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 459.64 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 93479998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).