(4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide

C18H20Br2N4O3S — CID 20824418

About (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide

(4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide (PubChem CID 20824418) has the molecular formula C18H20Br2N4O3S and a molecular weight of 532.26 g/mol. Its IUPAC name is (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide.

Molecular Properties

• Compound Name: (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide
• PubChem CID: 20824418
• Molecular Formula: C18H20Br2N4O3S
• Molecular Weight: 532.26 g/mol
• Exact Mass: 529.96
• IUPAC Name: (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide
• SMILES: Br.Br.Cc1cc2c(cc1C(=O)Nc1ccnc3[nH]ccc13)S(=O)(=O)CC[C@@H]2N
• InChI: InChI=1S/C18H18N4O3S.2BrH/c1-10-8-13-14(19)4-7-26(24,25)16(13)9-12(10)18(23)22-15-3-6-21-17-11(15)2-5-20-17;;/h2-3,5-6,8-9,14H,4,7,19H2,1H3,(H2,20,21,22,23);2*1H/t14-;;/m0../s1
• InChIKey: PEWHSSDCXSDEQA-UTLKBRERSA-N
• XLogP: 3.46
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.26
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide?

The IUPAC name of (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide (CID 20824418) is (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide.

What is the SMILES notation for (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide?

The canonical SMILES for (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide is Br.Br.Cc1cc2c(cc1C(=O)Nc1ccnc3[nH]ccc13)S(=O)(=O)CC[C@@H]2N.

What is the InChIKey of (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide?

The InChIKey is PEWHSSDCXSDEQA-UTLKBRERSA-N. The full InChI is InChI=1S/C18H18N4O3S.2BrH/c1-10-8-13-14(19)4-7-26(24,25)16(13)9-12(10)18(23)22-15-3-6-21-17-11(15)2-5-20-17;;/h2-3,5-6,8-9,14H,4,7,19H2,1H3,(H2,20,21,22,23);2*1H/t14-;;/m0../s1.

What are the key properties of (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide?

(4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide has a molecular weight of 532.26 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide is sourced from PubChem (CID 20824418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).