4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide

C15H17BrN4O2S — CID 1314887

IUPAC4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1
InChIInChI=1S/C15H17BrN4O2S/c1-2-20-7-9(16)12(19-20)14(22)18-15-11(13(17)21)8-5-3-4-6-10(8)23-15/h7H,2-6H2,1H3,(H2,17,21)(H,18,22)
InChIKeyGWKHGSUZTOGEGD-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.96
Rot. Bonds4

About 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide

4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide (PubChem CID 1314887) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
PubChem CID1314887
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1
InChIInChI=1S/C15H17BrN4O2S/c1-2-20-7-9(16)12(19-20)14(22)18-15-11(13(17)21)8-5-3-4-6-10(8)23-15/h7H,2-6H2,1H3,(H2,17,21)(H,18,22)
InChIKeyGWKHGSUZTOGEGD-UHFFFAOYSA-N
XLogP2.96
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide (CID 1314887) is 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1.
What is the InChIKey of 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is GWKHGSUZTOGEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-2-20-7-9(16)12(19-20)14(22)18-15-11(13(17)21)8-5-3-4-6-10(8)23-15/h7H,2-6H2,1H3,(H2,17,21)(H,18,22).
What are the key properties of 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide?
4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 397.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 1314887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).