3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide

C14H17ClN4OS — CID 83025313

IUPAC3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
SMILESCN1CCN(NC(=O)c2sc3ccc(Cl)cc3c2N)CC1
InChIInChI=1S/C14H17ClN4OS/c1-18-4-6-19(7-5-18)17-14(20)13-12(16)10-8-9(15)2-3-11(10)21-13/h2-3,8H,4-7,16H2,1H3,(H,17,20)
InChIKeyKUKNULCBWSOJOD-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.03
Rot. Bonds2

About 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide

3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide (PubChem CID 83025313) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
PubChem CID83025313
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
SMILESCN1CCN(NC(=O)c2sc3ccc(Cl)cc3c2N)CC1
InChIInChI=1S/C14H17ClN4OS/c1-18-4-6-19(7-5-18)17-14(20)13-12(16)10-8-9(15)2-3-11(10)21-13/h2-3,8H,4-7,16H2,1H3,(H,17,20)
InChIKeyKUKNULCBWSOJOD-UHFFFAOYSA-N
XLogP2.03
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide (CID 83025313) is 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide is CN1CCN(NC(=O)c2sc3ccc(Cl)cc3c2N)CC1.
What is the InChIKey of 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is KUKNULCBWSOJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-18-4-6-19(7-5-18)17-14(20)13-12(16)10-8-9(15)2-3-11(10)21-13/h2-3,8H,4-7,16H2,1H3,(H,17,20).
What are the key properties of 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide?
3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 324.84 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 83025313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).