(4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

C19H16N2O2S — CID 4842969

IUPAC(4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCc1sc(-n2cccc2)c(C(=O)OCc2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H16N2O2S/c1-13-14(2)24-18(21-9-3-4-10-21)17(13)19(22)23-12-16-7-5-15(11-20)6-8-16/h3-10H,12H2,1-2H3
InChIKeyHNZWZHKOMRZQCB-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.38
Rot. Bonds4

About (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

(4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (PubChem CID 4842969) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
PubChem CID4842969
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCc1sc(-n2cccc2)c(C(=O)OCc2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H16N2O2S/c1-13-14(2)24-18(21-9-3-4-10-21)17(13)19(22)23-12-16-7-5-15(11-20)6-8-16/h3-10H,12H2,1-2H3
InChIKeyHNZWZHKOMRZQCB-UHFFFAOYSA-N
XLogP4.38
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride
CID 11834407
Ethyl 7-oxo-2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 618382
Ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 44817557
(E)-ethyl 2-(2-cyano-3-(1-methyl-1H-indol-3-yl)acrylamido)-4,5-dimethylthiophene-3-carboxylate
CID 1905699
methyl 4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylate
CID 6623413
1-Cyanoethyl 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16273524
(4-Cyanophenyl)methyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2379490
Ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
Ethyl 2-amino-5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-3-carboxylate
CID 139906350
Ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906358
(E)-ethyl 2-(2-cyano-3-(pyridin-3-yl)acrylamido)-4,5-dimethylthiophene-3-carboxylate
CID 2146760
[3-(Ethoxycarbonyl)-2-pyrrolyl-4,5,6-trihydrobenzo[b]thiophen-7-ylidene]azamet hyl benzoate
CID 9564638

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (CID 4842969) is (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is Cc1sc(-n2cccc2)c(C(=O)OCc2ccc(C#N)cc2)c1C.
What is the InChIKey of (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The InChIKey is HNZWZHKOMRZQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13-14(2)24-18(21-9-3-4-10-21)17(13)19(22)23-12-16-7-5-15(11-20)6-8-16/h3-10H,12H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
(4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 4842969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).