3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide

C15H13ClN4O3S — CID 1290244

IUPAC3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide
SMILESCCn1cc(CNC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cn1
InChIInChI=1S/C15H13ClN4O3S/c1-2-19-8-9(7-18-19)6-17-15(21)14-13(16)11-4-3-10(20(22)23)5-12(11)24-14/h3-5,7-8H,2,6H2,1H3,(H,17,21)
InChIKeyCFKYRLNSZFWWLO-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.61
Rot. Bonds5

About 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 1290244) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID1290244
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide
SMILESCCn1cc(CNC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cn1
InChIInChI=1S/C15H13ClN4O3S/c1-2-19-8-9(7-18-19)6-17-15(21)14-13(16)11-4-3-10(20(22)23)5-12(11)24-14/h3-5,7-8H,2,6H2,1H3,(H,17,21)
InChIKeyCFKYRLNSZFWWLO-UHFFFAOYSA-N
XLogP3.61
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide (CID 1290244) is 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide is CCn1cc(CNC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cn1.
What is the InChIKey of 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is CFKYRLNSZFWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c1-2-19-8-9(7-18-19)6-17-15(21)14-13(16)11-4-3-10(20(22)23)5-12(11)24-14/h3-5,7-8H,2,6H2,1H3,(H,17,21).
What are the key properties of 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 364.81 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1290244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).