N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide

C21H17NO2S2 — CID 2865585

IUPACN-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
SMILESCSc1ccc(C=CC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C21H17NO2S2/c1-25-18-11-4-15(5-12-18)6-13-19(23)16-7-9-17(10-8-16)22-21(24)20-3-2-14-26-20/h2-14H,1H3,(H,22,24)
InChIKeyACHQSCXUTGMTDT-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.62
Rot. Bonds6

About N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide

N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide (PubChem CID 2865585) has the molecular formula C21H17NO2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
PubChem CID2865585
Molecular FormulaC21H17NO2S2
Molecular Weight379.51 g/mol
Exact Mass379.07
IUPAC NameN-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
SMILESCSc1ccc(C=CC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C21H17NO2S2/c1-25-18-11-4-15(5-12-18)6-13-19(23)16-7-9-17(10-8-16)22-21(24)20-3-2-14-26-20/h2-14H,1H3,(H,22,24)
InChIKeyACHQSCXUTGMTDT-UHFFFAOYSA-N
XLogP5.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 3119793
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
CID 5102322
N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 5411250
N'-(4-methylsulfanylbenzoyl)thiophene-2-carbohydrazide
CID 8637772
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6878439
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide
CID 92971559
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide (CID 2865585) is N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide is CSc1ccc(C=CC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is ACHQSCXUTGMTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S2/c1-25-18-11-4-15(5-12-18)6-13-19(23)16-7-9-17(10-8-16)22-21(24)20-3-2-14-26-20/h2-14H,1H3,(H,22,24).
What are the key properties of N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2865585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).