ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate

C17H18N4O3S — CID 997490

IUPACethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)nn1C
InChIInChI=1S/C17H18N4O3S/c1-3-24-17(23)13-8-12(20-21(13)2)15(22)19-16-11(9-18)10-6-4-5-7-14(10)25-16/h8H,3-7H2,1-2H3,(H,19,22)
InChIKeyWXOVBJDPOKOEOS-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.66
Rot. Bonds4

About ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 997490) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID997490
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Nameethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)nn1C
InChIInChI=1S/C17H18N4O3S/c1-3-24-17(23)13-8-12(20-21(13)2)15(22)19-16-11(9-18)10-6-4-5-7-14(10)25-16/h8H,3-7H2,1-2H3,(H,19,22)
InChIKeyWXOVBJDPOKOEOS-UHFFFAOYSA-N
XLogP2.66
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate (CID 997490) is ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)nn1C.
What is the InChIKey of ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is WXOVBJDPOKOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-24-17(23)13-8-12(20-21(13)2)15(22)19-16-11(9-18)10-6-4-5-7-14(10)25-16/h8H,3-7H2,1-2H3,(H,19,22).
What are the key properties of ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 997490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).