(4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C27H29F2N5OS — CID 166490870

About (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

(4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490870) has the molecular formula C27H29F2N5OS and a molecular weight of 509.63 g/mol. Its IUPAC name is (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166490870
• Molecular Formula: C27H29F2N5OS
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(C)(F)F)n1
• InChI: InChI=1S/C27H29F2N5OS/c1-5-34-16-23(26(31-34)27(2,28)29)20-10-7-6-9-19(20)22-15-33(25(35)11-8-12-32(3)4)17-24-21(22)13-18(14-30)36-24/h6-11,13,16,22H,5,12,15,17H2,1-4H3/b11-8+/t22-/m0/s1
• InChIKey: DEHKETIBOQHWFD-NJTIBFSMSA-N
• XLogP: 5.21
• TPSA: 65.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490870) is (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(C)(F)F)n1.

What is the InChIKey of (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is DEHKETIBOQHWFD-NJTIBFSMSA-N. The full InChI is InChI=1S/C27H29F2N5OS/c1-5-34-16-23(26(31-34)27(2,28)29)20-10-7-6-9-19(20)22-15-33(25(35)11-8-12-32(3)4)17-24-21(22)13-18(14-30)36-24/h6-11,13,16,22H,5,12,15,17H2,1-4H3/b11-8+/t22-/m0/s1.

What are the key properties of (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

(4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 509.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[3-(1,1-difluoroethyl)-1-ethylpyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).