N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide

C15H16N4O2S — CID 4574570

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCC2
InChIInChI=1S/C15H16N4O2S/c16-13(20)12-9-4-2-1-3-5-11(9)22-15(12)19-14(21)10-8-17-6-7-18-10/h6-8H,1-5H2,(H2,16,20)(H,19,21)
InChIKeyBAQXDYMWYUKXPH-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.16
Rot. Bonds3

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide (PubChem CID 4574570) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide
PubChem CID4574570
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCC2
InChIInChI=1S/C15H16N4O2S/c16-13(20)12-9-4-2-1-3-5-11(9)22-15(12)19-14(21)10-8-17-6-7-18-10/h6-8H,1-5H2,(H2,16,20)(H,19,21)
InChIKeyBAQXDYMWYUKXPH-UHFFFAOYSA-N
XLogP2.16
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide (CID 4574570) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide is NC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide?
The InChIKey is BAQXDYMWYUKXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c16-13(20)12-9-4-2-1-3-5-11(9)22-15(12)19-14(21)10-8-17-6-7-18-10/h6-8H,1-5H2,(H2,16,20)(H,19,21).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide has a molecular weight of 316.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 4574570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).