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

C16H18N4O2S — CID 2862691

IUPACN-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1
InChIInChI=1S/C16H18N4O2S/c1-2-9-3-4-10-12(7-9)23-16(13(10)14(17)21)20-15(22)11-8-18-5-6-19-11/h5-6,8-9H,2-4,7H2,1H3,(H2,17,21)(H,20,22)
InChIKeyGKCIDJZYAVTHKB-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.40
Rot. Bonds4

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

N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide (PubChem CID 2862691) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide
PubChem CID2862691
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1
InChIInChI=1S/C16H18N4O2S/c1-2-9-3-4-10-12(7-9)23-16(13(10)14(17)21)20-15(22)11-8-18-5-6-19-11/h5-6,8-9H,2-4,7H2,1H3,(H2,17,21)(H,20,22)
InChIKeyGKCIDJZYAVTHKB-UHFFFAOYSA-N
XLogP2.40
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide (CID 2862691) is N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide is CCC1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1.
What is the InChIKey of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide?
The InChIKey is GKCIDJZYAVTHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-2-9-3-4-10-12(7-9)23-16(13(10)14(17)21)20-15(22)11-8-18-5-6-19-11/h5-6,8-9H,2-4,7H2,1H3,(H2,17,21)(H,20,22).
What are the key properties of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide?
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 2862691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).