3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide

C16H21N5O2S — CID 45486822

IUPAC3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCc1cc(N2CCCNC(=O)C2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C16H21N5O2S/c1-2-4-9-7-10(21-6-3-5-19-11(22)8-21)20-16-12(9)13(17)14(24-16)15(18)23/h7H,2-6,8,17H2,1H3,(H2,18,23)(H,19,22)
InChIKeyRNCFAVIKVZWIFX-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.26
Rot. Bonds4

About 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 45486822) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID45486822
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCc1cc(N2CCCNC(=O)C2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C16H21N5O2S/c1-2-4-9-7-10(21-6-3-5-19-11(22)8-21)20-16-12(9)13(17)14(24-16)15(18)23/h7H,2-6,8,17H2,1H3,(H2,18,23)(H,19,22)
InChIKeyRNCFAVIKVZWIFX-UHFFFAOYSA-N
XLogP1.26
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide (CID 45486822) is 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide is CCCc1cc(N2CCCNC(=O)C2)nc2sc(C(N)=O)c(N)c12.
What is the InChIKey of 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is RNCFAVIKVZWIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-2-4-9-7-10(21-6-3-5-19-11(22)8-21)20-16-12(9)13(17)14(24-16)15(18)23/h7H,2-6,8,17H2,1H3,(H2,18,23)(H,19,22).
What are the key properties of 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 45486822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).