3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C19H20N2O2S2 — CID 1000917

IUPAC3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCCN(C(=O)C=Cc2cccs2)CC1
InChIInChI=1S/C19H20N2O2S2/c22-18(8-6-16-4-1-14-24-16)20-10-3-11-21(13-12-20)19(23)9-7-17-5-2-15-25-17/h1-2,4-9,14-15H,3,10-13H2
InChIKeySMUDFRMEFRLIAM-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.60
Rot. Bonds4

About 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one

3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 1000917) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID1000917
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCCN(C(=O)C=Cc2cccs2)CC1
InChIInChI=1S/C19H20N2O2S2/c22-18(8-6-16-4-1-14-24-16)20-10-3-11-21(13-12-20)19(23)9-7-17-5-2-15-25-17/h1-2,4-9,14-15H,3,10-13H2
InChIKeySMUDFRMEFRLIAM-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 131702219
tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 95752769
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
(E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134161747
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 155872921
1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 55715180
(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 94658848

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 1000917) is 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(C=Cc1cccs1)N1CCCN(C(=O)C=Cc2cccs2)CC1.
What is the InChIKey of 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is SMUDFRMEFRLIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c22-18(8-6-16-4-1-14-24-16)20-10-3-11-21(13-12-20)19(23)9-7-17-5-2-15-25-17/h1-2,4-9,14-15H,3,10-13H2.
What are the key properties of 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 372.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1000917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).