5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide

C18H18N4O3S — CID 22337395

IUPAC5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide
SMILESNC1CCCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21
InChIInChI=1S/C18H18N4O3S/c19-14-2-1-9-26(24,25)16-10-11(3-4-12(14)16)18(23)22-15-6-8-21-17-13(15)5-7-20-17/h3-8,10,14H,1-2,9,19H2,(H2,20,21,22,23)
InChIKeyRKFVXXPBDXUGLF-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.38
Rot. Bonds2

About 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide

5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide (PubChem CID 22337395) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide.

Molecular Properties

Compound Name5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide
PubChem CID22337395
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide
SMILESNC1CCCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21
InChIInChI=1S/C18H18N4O3S/c19-14-2-1-9-26(24,25)16-10-11(3-4-12(14)16)18(23)22-15-6-8-21-17-13(15)5-7-20-17/h3-8,10,14H,1-2,9,19H2,(H2,20,21,22,23)
InChIKeyRKFVXXPBDXUGLF-UHFFFAOYSA-N
XLogP2.38
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide?
The IUPAC name of 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide (CID 22337395) is 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide.
What is the SMILES notation for 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide?
The canonical SMILES for 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide is NC1CCCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21.
What is the InChIKey of 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide?
The InChIKey is RKFVXXPBDXUGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c19-14-2-1-9-26(24,25)16-10-11(3-4-12(14)16)18(23)22-15-6-8-21-17-13(15)5-7-20-17/h3-8,10,14H,1-2,9,19H2,(H2,20,21,22,23).
What are the key properties of 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide?
5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide is sourced from PubChem (CID 22337395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).