(2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide

C26H25N5O4S2 — CID 134371497

About (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide

(2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide (PubChem CID 134371497) has the molecular formula C26H25N5O4S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
• PubChem CID: 134371497
• Molecular Formula: C26H25N5O4S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.13
• IUPAC Name: (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
• SMILES: CN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc2sccc2c1
• InChI: InChI=1S/C26H25N5O4S2/c1-30(21-9-10-23-20(17-21)12-15-36-23)25(32)22(16-18-6-3-2-4-7-18)28-26(33)29-37(34,35)31-14-11-19-8-5-13-27-24(19)31/h2-10,12-13,15,17,22H,11,14,16H2,1H3,(H2,28,29,33)/t22-/m0/s1
• InChIKey: NFQUOEGAFKYZCB-QFIPXVFZSA-N
• XLogP: 3.48
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide (CID 134371497) is (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc2sccc2c1.

What is the InChIKey of (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide?

The InChIKey is NFQUOEGAFKYZCB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N5O4S2/c1-30(21-9-10-23-20(17-21)12-15-36-23)25(32)22(16-18-6-3-2-4-7-18)28-26(33)29-37(34,35)31-14-11-19-8-5-13-27-24(19)31/h2-10,12-13,15,17,22H,11,14,16H2,1H3,(H2,28,29,33)/t22-/m0/s1.

What are the key properties of (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide?

(2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide has a molecular weight of 535.65 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 134371497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).