(E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile

C28H23IN2S — CID 89196905

IUPAC(E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)CI)sc(-c2ccc(N3c4ccccc4C4=CC=CCC43)cc2)c1C
InChIInChI=1S/C28H23IN2S/c1-18-19(2)28(32-27(18)15-20(16-29)17-30)21-11-13-22(14-12-21)31-25-9-5-3-7-23(25)24-8-4-6-10-26(24)31/h3-9,11-15,26H,10,16H2,1-2H3/b20-15-
InChIKeyYXCHPFJPMMUYQH-HKWRFOASSA-N
MW546.48 g/mol
LogP8.24
Rot. Bonds4

About (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile

(E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile (PubChem CID 89196905) has the molecular formula C28H23IN2S and a molecular weight of 546.48 g/mol. Its IUPAC name is (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile
PubChem CID89196905
Molecular FormulaC28H23IN2S
Molecular Weight546.48 g/mol
Exact Mass546.06
IUPAC Name(E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)CI)sc(-c2ccc(N3c4ccccc4C4=CC=CCC43)cc2)c1C
InChIInChI=1S/C28H23IN2S/c1-18-19(2)28(32-27(18)15-20(16-29)17-30)21-11-13-22(14-12-21)31-25-9-5-3-7-23(25)24-8-4-6-10-26(24)31/h3-9,11-15,26H,10,16H2,1-2H3/b20-15-
InChIKeyYXCHPFJPMMUYQH-HKWRFOASSA-N
XLogP8.24
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile (CID 89196905) is (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile is Cc1c(/C=C(\C#N)CI)sc(-c2ccc(N3c4ccccc4C4=CC=CCC43)cc2)c1C.
What is the InChIKey of (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile?
The InChIKey is YXCHPFJPMMUYQH-HKWRFOASSA-N. The full InChI is InChI=1S/C28H23IN2S/c1-18-19(2)28(32-27(18)15-20(16-29)17-30)21-11-13-22(14-12-21)31-25-9-5-3-7-23(25)24-8-4-6-10-26(24)31/h3-9,11-15,26H,10,16H2,1-2H3/b20-15-.
What are the key properties of (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile?
(E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile has a molecular weight of 546.48 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-3,4-dimethylthiophen-2-yl]-2-(iodomethyl)prop-2-enenitrile is sourced from PubChem (CID 89196905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).