6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile

C21H15N3OS3 — CID 134923618

IUPAC6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)C(=S)C(C(=O)c2cccs2)C1c1cccs1
InChIInChI=1S/C21H15N3OS3/c22-12-14-17(15-8-4-10-27-15)18(19(25)16-9-5-11-28-16)21(26)24(20(14)23)13-6-2-1-3-7-13/h1-11,17-18H,23H2
InChIKeyYHYMKCKWSTXCHD-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.93
Rot. Bonds4

About 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile

6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile (PubChem CID 134923618) has the molecular formula C21H15N3OS3 and a molecular weight of 421.57 g/mol. Its IUPAC name is 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
PubChem CID134923618
Molecular FormulaC21H15N3OS3
Molecular Weight421.57 g/mol
Exact Mass421.04
IUPAC Name6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)C(=S)C(C(=O)c2cccs2)C1c1cccs1
InChIInChI=1S/C21H15N3OS3/c22-12-14-17(15-8-4-10-27-15)18(19(25)16-9-5-11-28-16)21(26)24(20(14)23)13-6-2-1-3-7-13/h1-11,17-18H,23H2
InChIKeyYHYMKCKWSTXCHD-UHFFFAOYSA-N
XLogP4.93
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile (CID 134923618) is 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile is N#CC1=C(N)N(c2ccccc2)C(=S)C(C(=O)c2cccs2)C1c1cccs1.
What is the InChIKey of 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is YHYMKCKWSTXCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS3/c22-12-14-17(15-8-4-10-27-15)18(19(25)16-9-5-11-28-16)21(26)24(20(14)23)13-6-2-1-3-7-13/h1-11,17-18H,23H2.
What are the key properties of 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile?
6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 421.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-phenyl-2-sulfanylidene-3-(thiophene-2-carbonyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 134923618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).