methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H15N3O3S — CID 868640

IUPACmethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCC2
InChIInChI=1S/C15H15N3O3S/c1-21-15(20)12-9-4-2-3-5-11(9)22-14(12)18-13(19)10-8-16-6-7-17-10/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyOFGAHJNMSKPAHS-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 868640) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID868640
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Namemethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCC2
InChIInChI=1S/C15H15N3O3S/c1-21-15(20)12-9-4-2-3-5-11(9)22-14(12)18-13(19)10-8-16-6-7-17-10/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyOFGAHJNMSKPAHS-UHFFFAOYSA-N
XLogP2.46
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide
CID 841628
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide
CID 2862691
methyl 2-[(2-pyrazinylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 822711
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2413606
Isopropyl 4-(3-methylphenyl)-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1225702
3-((3-(Ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)pyrazine-2-carboxylic acid
CID 3535870
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950002
Dimethyl 3-methyl-5-[(2-pyrazinylcarbonyl)amino]-2,4-thiophenedicarboxylate
CID 897880
Ethyl 5-ethyl-4-methyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2110610
1-({[3-(Ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)pyridin-1-ium chloride
CID 16192696
Isopropyl 5-methyl-4-phenyl-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1028315
Dipropan-2-yl 3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 1358931

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 868640) is methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCC2.
What is the InChIKey of methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OFGAHJNMSKPAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-21-15(20)12-9-4-2-3-5-11(9)22-14(12)18-13(19)10-8-16-6-7-17-10/h6-8H,2-5H2,1H3,(H,18,19).
What are the key properties of methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 868640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).