7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

C15H18N4O4S2 — CID 54737154

IUPAC7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)CC1
InChIInChI=1S/C15H18N4O4S2/c1-18-2-4-19(5-3-18)10(22)7-24-15-11(14(16)23)12-13(25-15)8(20)6-9(21)17-12/h6H,2-5,7H2,1H3,(H2,16,23)(H2,17,20,21)
InChIKeyLNRJJKNQIAVVPS-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.26
Rot. Bonds4

About 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54737154) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54737154
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC Name7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)CC1
InChIInChI=1S/C15H18N4O4S2/c1-18-2-4-19(5-3-18)10(22)7-24-15-11(14(16)23)12-13(25-15)8(20)6-9(21)17-12/h6H,2-5,7H2,1H3,(H2,16,23)(H2,17,20,21)
InChIKeyLNRJJKNQIAVVPS-UHFFFAOYSA-N
XLogP0.26
TPSA119.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54737154) is 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is CN1CCN(C(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)CC1.
What is the InChIKey of 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is LNRJJKNQIAVVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-18-2-4-19(5-3-18)10(22)7-24-15-11(14(16)23)12-13(25-15)8(20)6-9(21)17-12/h6H,2-5,7H2,1H3,(H2,16,23)(H2,17,20,21).
What are the key properties of 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54737154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).