5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile

C17H13N3OS — CID 5133685

IUPAC5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile
SMILESN#CC1=C(N)SC(C(=O)c2ccccc2)C1c1cccnc1
InChIInChI=1S/C17H13N3OS/c18-9-13-14(12-7-4-8-20-10-12)16(22-17(13)19)15(21)11-5-2-1-3-6-11/h1-8,10,14,16H,19H2
InChIKeyQRYKQUNKTWDAPD-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.86
Rot. Bonds3

About 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile

5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile (PubChem CID 5133685) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile.

Molecular Properties

Compound Name5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile
PubChem CID5133685
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile
SMILESN#CC1=C(N)SC(C(=O)c2ccccc2)C1c1cccnc1
InChIInChI=1S/C17H13N3OS/c18-9-13-14(12-7-4-8-20-10-12)16(22-17(13)19)15(21)11-5-2-1-3-6-11/h1-8,10,14,16H,19H2
InChIKeyQRYKQUNKTWDAPD-UHFFFAOYSA-N
XLogP2.86
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile?
The IUPAC name of 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile (CID 5133685) is 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile.
What is the SMILES notation for 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile?
The canonical SMILES for 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile is N#CC1=C(N)SC(C(=O)c2ccccc2)C1c1cccnc1.
What is the InChIKey of 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile?
The InChIKey is QRYKQUNKTWDAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c18-9-13-14(12-7-4-8-20-10-12)16(22-17(13)19)15(21)11-5-2-1-3-6-11/h1-8,10,14,16H,19H2.
What are the key properties of 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile?
5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile has a molecular weight of 307.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile is sourced from PubChem (CID 5133685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).