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

C44H36N2O2S2 — CID 167096976

IUPAC(E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(-c3cccc(/C=C/C(=O)N4Cc5sc(-c6ccccc6)cc5[C@@H](c5ccccc5)C4)c3)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C44H36N2O2S2/c1-2-43(47)45-26-37(31-14-6-3-7-15-31)36-25-40(50-41(36)28-45)34-20-12-13-30(23-34)21-22-44(48)46-27-38(32-16-8-4-9-17-32)35-24-39(49-42(35)29-46)33-18-10-5-11-19-33/h2-25,37-38H,1,26-29H2/b22-21+/t37-,38+/m0/s1
InChIKeyQXVGPTXJCYFTSS-IQSHZODZSA-N
MW688.92 g/mol
LogP9.99
Rot. Bonds7

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

(E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one (PubChem CID 167096976) has the molecular formula C44H36N2O2S2 and a molecular weight of 688.92 g/mol. Its IUPAC name is (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one
PubChem CID167096976
Molecular FormulaC44H36N2O2S2
Molecular Weight688.92 g/mol
Exact Mass688.22
IUPAC Name(E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(-c3cccc(/C=C/C(=O)N4Cc5sc(-c6ccccc6)cc5[C@@H](c5ccccc5)C4)c3)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C44H36N2O2S2/c1-2-43(47)45-26-37(31-14-6-3-7-15-31)36-25-40(50-41(36)28-45)34-20-12-13-30(23-34)21-22-44(48)46-27-38(32-16-8-4-9-17-32)35-24-39(49-42(35)29-46)33-18-10-5-11-19-33/h2-25,37-38H,1,26-29H2/b22-21+/t37-,38+/m0/s1
InChIKeyQXVGPTXJCYFTSS-IQSHZODZSA-N
XLogP9.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(4S)-2-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155698273
(E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one
CID 164785870
1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140667
1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802
1-[(4R)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 164785772
(E)-1-[(4R)-5-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(4S)-5-chloro-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-en-1-one
CID 167096977
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140849
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one (CID 167096976) is (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(-c3cccc(/C=C/C(=O)N4Cc5sc(-c6ccccc6)cc5[C@@H](c5ccccc5)C4)c3)cc2[C@H](c2ccccc2)C1.
What is the InChIKey of (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one?
The InChIKey is QXVGPTXJCYFTSS-IQSHZODZSA-N. The full InChI is InChI=1S/C44H36N2O2S2/c1-2-43(47)45-26-37(31-14-6-3-7-15-31)36-25-40(50-41(36)28-45)34-20-12-13-30(23-34)21-22-44(48)46-27-38(32-16-8-4-9-17-32)35-24-39(49-42(35)29-46)33-18-10-5-11-19-33/h2-25,37-38H,1,26-29H2/b22-21+/t37-,38+/m0/s1.
What are the key properties of (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one?
(E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one has a molecular weight of 688.92 g/mol, XLogP of 9.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R)-2,4-diphenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-[3-[(4S)-4-phenyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 167096976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).