(E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C25H26N2O2S — CID 59934276

IUPAC(E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCc3sccc3C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H26N2O2S/c1-26(2)20-9-7-19(8-10-20)25-22-15-17-30-23(22)14-16-27(25)24(28)13-6-18-4-11-21(29-3)12-5-18/h4-13,15,17,25H,14,16H2,1-3H3/b13-6+
InChIKeySKTLVBLUQWPMJN-AWNIVKPZSA-N
MW418.56 g/mol
LogP5.01
Rot. Bonds5

About (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 59934276) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID59934276
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name(E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCc3sccc3C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H26N2O2S/c1-26(2)20-9-7-19(8-10-20)25-22-15-17-30-23(22)14-16-27(25)24(28)13-6-18-4-11-21(29-3)12-5-18/h4-13,15,17,25H,14,16H2,1-3H3/b13-6+
InChIKeySKTLVBLUQWPMJN-AWNIVKPZSA-N
XLogP5.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 59934276) is (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCc3sccc3C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is SKTLVBLUQWPMJN-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-26(2)20-9-7-19(8-10-20)25-22-15-17-30-23(22)14-16-27(25)24(28)13-6-18-4-11-21(29-3)12-5-18/h4-13,15,17,25H,14,16H2,1-3H3/b13-6+.
What are the key properties of (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 418.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 59934276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).