3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

C20H23N5OS2 — CID 69363221

IUPAC3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCSc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C20H23N5OS2/c1-27-14-5-3-13(4-6-14)24-9-2-10-25(12-11-24)15-7-8-23-20-16(15)17(21)18(28-20)19(22)26/h3-8H,2,9-12,21H2,1H3,(H2,22,26)
InChIKeyWZGRCOQICKQAFO-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.42
Rot. Bonds4

About 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 69363221) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID69363221
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCSc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C20H23N5OS2/c1-27-14-5-3-13(4-6-14)24-9-2-10-25(12-11-24)15-7-8-23-20-16(15)17(21)18(28-20)19(22)26/h3-8H,2,9-12,21H2,1H3,(H2,22,26)
InChIKeyWZGRCOQICKQAFO-UHFFFAOYSA-N
XLogP3.42
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 69363221) is 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is CSc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1.
What is the InChIKey of 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WZGRCOQICKQAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-27-14-5-3-13(4-6-14)24-9-2-10-25(12-11-24)15-7-8-23-20-16(15)17(21)18(28-20)19(22)26/h3-8H,2,9-12,21H2,1H3,(H2,22,26).
What are the key properties of 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 69363221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).