2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide

C23H26N4O2S — CID 3140773

IUPAC2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C
InChIInChI=1S/C23H26N4O2S/c1-15-11-17(12-18(13-24)22(28)26-9-6-10-29-3)16(2)27(15)23-20(14-25)19-7-4-5-8-21(19)30-23/h11-12H,4-10H2,1-3H3,(H,26,28)
InChIKeyHUBPGKDLCKJBRA-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.97
Rot. Bonds7

About 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide

2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 3140773) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID3140773
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C
InChIInChI=1S/C23H26N4O2S/c1-15-11-17(12-18(13-24)22(28)26-9-6-10-29-3)16(2)27(15)23-20(14-25)19-7-4-5-8-21(19)30-23/h11-12H,4-10H2,1-3H3,(H,26,28)
InChIKeyHUBPGKDLCKJBRA-UHFFFAOYSA-N
XLogP3.97
TPSA90.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-{[4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1203083
2-{3-[(2,5-dioxo-4-imidazolidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1232559
2-{3-[(Z)-(1-ethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethylthiophene-3-carbonitrile
CID 1929721
2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-(4-fluorophenyl)acrylamide
CID 1351508
2-{2,5-dimethyl-3-[(1-methyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-pyrrol-1-yl}-4-methyl-5-propyl-3-thiophenecarbonitrile
CID 988444
(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 5766293
(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 5766781
(E)-2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
CID 1880233
(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 1285801
(Z)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 1285802
(2Z)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 1351510
(2E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 1931243

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide (CID 3140773) is 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C.
What is the InChIKey of 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is HUBPGKDLCKJBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-11-17(12-18(13-24)22(28)26-9-6-10-29-3)16(2)27(15)23-20(14-25)19-7-4-5-8-21(19)30-23/h11-12H,4-10H2,1-3H3,(H,26,28).
What are the key properties of 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 422.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 3140773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).