(3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide

C11H10N4OS2 — CID 11129626

IUPAC(3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
SMILESN#CC1=C(N)NC(=S)[C@@H](C(N)=O)[C@@H]1c1cccs1
InChIInChI=1S/C11H10N4OS2/c12-4-5-7(6-2-1-3-18-6)8(10(14)16)11(17)15-9(5)13/h1-3,7-8H,13H2,(H2,14,16)(H,15,17)/t7-,8+/m0/s1
InChIKeyOQOVKSACILJPGE-JGVFFNPUSA-N
MW278.36 g/mol
LogP0.56
Rot. Bonds2

About (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide

(3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide (PubChem CID 11129626) has the molecular formula C11H10N4OS2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
PubChem CID11129626
Molecular FormulaC11H10N4OS2
Molecular Weight278.36 g/mol
Exact Mass278.03
IUPAC Name(3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
SMILESN#CC1=C(N)NC(=S)[C@@H](C(N)=O)[C@@H]1c1cccs1
InChIInChI=1S/C11H10N4OS2/c12-4-5-7(6-2-1-3-18-6)8(10(14)16)11(17)15-9(5)13/h1-3,7-8H,13H2,(H2,14,16)(H,15,17)/t7-,8+/m0/s1
InChIKeyOQOVKSACILJPGE-JGVFFNPUSA-N
XLogP0.56
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide?
The IUPAC name of (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide (CID 11129626) is (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide.
What is the SMILES notation for (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide?
The canonical SMILES for (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide is N#CC1=C(N)NC(=S)[C@@H](C(N)=O)[C@@H]1c1cccs1.
What is the InChIKey of (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide?
The InChIKey is OQOVKSACILJPGE-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H10N4OS2/c12-4-5-7(6-2-1-3-18-6)8(10(14)16)11(17)15-9(5)13/h1-3,7-8H,13H2,(H2,14,16)(H,15,17)/t7-,8+/m0/s1.
What are the key properties of (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide?
(3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide has a molecular weight of 278.36 g/mol, XLogP of 0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-amino-5-cyano-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide is sourced from PubChem (CID 11129626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).