6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C27H28F3N5OS — CID 166490869

IUPAC6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCCn1cc(-c2ccccc2C2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)c(C)c32)c(C(F)(F)F)n1
InChIInChI=1S/C27H28F3N5OS/c1-5-35-15-21(26(32-35)27(28,29)30)19-10-7-6-9-18(19)20-14-34(24(36)11-8-12-33(3)4)16-23-25(20)17(2)22(13-31)37-23/h6-11,15,20H,5,12,14,16H2,1-4H3/b11-8+
InChIKeyJOHRWMLIKFILTA-DHZHZOJOSA-N
MW527.62 g/mol
LogP5.42
Rot. Bonds6

About 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490869) has the molecular formula C27H28F3N5OS and a molecular weight of 527.62 g/mol. Its IUPAC name is 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166490869
Molecular FormulaC27H28F3N5OS
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCCn1cc(-c2ccccc2C2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)c(C)c32)c(C(F)(F)F)n1
InChIInChI=1S/C27H28F3N5OS/c1-5-35-15-21(26(32-35)27(28,29)30)19-10-7-6-9-18(19)20-14-34(24(36)11-8-12-33(3)4)16-23-25(20)17(2)22(13-31)37-23/h6-11,15,20H,5,12,14,16H2,1-4H3/b11-8+
InChIKeyJOHRWMLIKFILTA-DHZHZOJOSA-N
XLogP5.42
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490869) is 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2ccccc2C2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)c(C)c32)c(C(F)(F)F)n1.
What is the InChIKey of 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is JOHRWMLIKFILTA-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H28F3N5OS/c1-5-35-15-21(26(32-35)27(28,29)30)19-10-7-6-9-18(19)20-14-34(24(36)11-8-12-33(3)4)16-23-25(20)17(2)22(13-31)37-23/h6-11,15,20H,5,12,14,16H2,1-4H3/b11-8+.
What are the key properties of 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 527.62 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).