(3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione

C21H21N3O4S2 — CID 70064864

IUPAC(3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc4c(c3)OCO4)[nH]c2=O)s1
InChIInChI=1S/C21H21N3O4S2/c1-24(2)7-8-29-19-6-4-14(30-19)11-16-21(26)22-15(20(25)23-16)9-13-3-5-17-18(10-13)28-12-27-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,26)(H,23,25)/b15-9-,16-11-
InChIKeyYYHISZMTDZJORR-GNVOFHRKSA-N
MW443.55 g/mol
LogP1.16
Rot. Bonds6

About (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione (PubChem CID 70064864) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione
PubChem CID70064864
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name(3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc4c(c3)OCO4)[nH]c2=O)s1
InChIInChI=1S/C21H21N3O4S2/c1-24(2)7-8-29-19-6-4-14(30-19)11-16-21(26)22-15(20(25)23-16)9-13-3-5-17-18(10-13)28-12-27-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,26)(H,23,25)/b15-9-,16-11-
InChIKeyYYHISZMTDZJORR-GNVOFHRKSA-N
XLogP1.16
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione
CID 54445324
3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
CID 54386684
(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-[(2-methyl-1H-indol-3-yl)methylidene]piperazine-2,5-dione
CID 67697188
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one
CID 6300693
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 2253206
4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one
CID 135426502
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one
CID 6914195
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione (CID 70064864) is (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione is CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc4c(c3)OCO4)[nH]c2=O)s1.
What is the InChIKey of (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione?
The InChIKey is YYHISZMTDZJORR-GNVOFHRKSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-24(2)7-8-29-19-6-4-14(30-19)11-16-21(26)22-15(20(25)23-16)9-13-3-5-17-18(10-13)28-12-27-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,26)(H,23,25)/b15-9-,16-11-.
What are the key properties of (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione has a molecular weight of 443.55 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 70064864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).