3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C18H14ClN5O4S2 — CID 171333217

IUPAC3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCOc1ccc(-n2cccc2C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc1Cl
InChIInChI=1S/C18H14ClN5O4S2/c1-28-15-6-5-13(9-14(15)19)24-7-3-4-12(24)8-11(10-20)16(25)21-17-22-18(23-29-17)30(2,26)27/h3-9H,1-2H3,(H,21,22,23,25)
InChIKeyWKMBYASFCIXYSM-UHFFFAOYSA-N
MW463.93 g/mol
LogP2.94
Rot. Bonds6

About 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171333217) has the molecular formula C18H14ClN5O4S2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID171333217
Molecular FormulaC18H14ClN5O4S2
Molecular Weight463.93 g/mol
Exact Mass463.02
IUPAC Name3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCOc1ccc(-n2cccc2C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc1Cl
InChIInChI=1S/C18H14ClN5O4S2/c1-28-15-6-5-13(9-14(15)19)24-7-3-4-12(24)8-11(10-20)16(25)21-17-22-18(23-29-17)30(2,26)27/h3-9H,1-2H3,(H,21,22,23,25)
InChIKeyWKMBYASFCIXYSM-UHFFFAOYSA-N
XLogP2.94
TPSA126.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916103
3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333053
2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332122
[2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 171332209
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918824
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918125
(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910173
3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332246
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917077
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide
CID 170915798
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917075
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331986

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171333217) is 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is COc1ccc(-n2cccc2C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is WKMBYASFCIXYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O4S2/c1-28-15-6-5-13(9-14(15)19)24-7-3-4-12(24)8-11(10-20)16(25)21-17-22-18(23-29-17)30(2,26)27/h3-9H,1-2H3,(H,21,22,23,25).
What are the key properties of 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 463.93 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171333217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).