N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide

C27H18Cl2N6OS — CID 46866065

IUPACN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide
SMILESN#Cc1c(-c2ccnc(NC(=O)CCc3ccccc3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H18Cl2N6OS/c28-18-7-8-19(21(29)13-18)24-20(14-30)25(37-26(24)27-32-15-33-35-27)17-10-11-31-22(12-17)34-23(36)9-6-16-4-2-1-3-5-16/h1-5,7-8,10-13,15H,6,9H2,(H,31,34,36)(H,32,33,35)
InChIKeyFBDIBRQKNOJMSW-UHFFFAOYSA-N
MW545.46 g/mol
LogP7.01
Rot. Bonds7

About N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide (PubChem CID 46866065) has the molecular formula C27H18Cl2N6OS and a molecular weight of 545.46 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide
PubChem CID46866065
Molecular FormulaC27H18Cl2N6OS
Molecular Weight545.46 g/mol
Exact Mass544.06
IUPAC NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide
SMILESN#Cc1c(-c2ccnc(NC(=O)CCc3ccccc3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H18Cl2N6OS/c28-18-7-8-19(21(29)13-18)24-20(14-30)25(37-26(24)27-32-15-33-35-27)17-10-11-31-22(12-17)34-23(36)9-6-16-4-2-1-3-5-16/h1-5,7-8,10-13,15H,6,9H2,(H,31,34,36)(H,32,33,35)
InChIKeyFBDIBRQKNOJMSW-UHFFFAOYSA-N
XLogP7.01
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide (CID 46866065) is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide is N#Cc1c(-c2ccnc(NC(=O)CCc3ccccc3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide?
The InChIKey is FBDIBRQKNOJMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N6OS/c28-18-7-8-19(21(29)13-18)24-20(14-30)25(37-26(24)27-32-15-33-35-27)17-10-11-31-22(12-17)34-23(36)9-6-16-4-2-1-3-5-16/h1-5,7-8,10-13,15H,6,9H2,(H,31,34,36)(H,32,33,35).
What are the key properties of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide?
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide has a molecular weight of 545.46 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide is sourced from PubChem (CID 46866065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).