(3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione

C30H42N2O2S2 — CID 118156859

IUPAC(3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione
SMILESCCCCCCCCc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(CCCCCCCC)s3)[nH]c2=O)s1
InChIInChI=1S/C30H42N2O2S2/c1-3-5-7-9-11-13-15-23-17-19-25(35-23)21-27-29(33)32-28(30(34)31-27)22-26-20-18-24(36-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3,(H,31,34)(H,32,33)/b27-21-,28-22-
InChIKeyRVRAJRPFVNSPHJ-ZDSKVHJSSA-N
MW526.81 g/mol
LogP6.65
Rot. Bonds16

About (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione

(3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione (PubChem CID 118156859) has the molecular formula C30H42N2O2S2 and a molecular weight of 526.81 g/mol. Its IUPAC name is (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione
PubChem CID118156859
Molecular FormulaC30H42N2O2S2
Molecular Weight526.81 g/mol
Exact Mass526.27
IUPAC Name(3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione
SMILESCCCCCCCCc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(CCCCCCCC)s3)[nH]c2=O)s1
InChIInChI=1S/C30H42N2O2S2/c1-3-5-7-9-11-13-15-23-17-19-25(35-23)21-27-29(33)32-28(30(34)31-27)22-26-20-18-24(36-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3,(H,31,34)(H,32,33)/b27-21-,28-22-
InChIKeyRVRAJRPFVNSPHJ-ZDSKVHJSSA-N
XLogP6.65
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6Z)-3,6-bis[(5-hexylthiophen-2-yl)methylidene]piperazine-2,5-dione
CID 118156869
2-ethenyl-5-hexylthiophene
CID 102047565
2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene
CID 11049619
2,5-diheptylthiophene
CID 607114
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
2-dodecyl-5-ethylthiophene
CID 528251
2-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 59141205
5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione
CID 171984184
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-(4-bromobutyl)-5-octylthiophene
CID 132557960
3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione
CID 122398344
2-tert-butyl-5-decylthiophene
CID 140589356

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione (CID 118156859) is (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione is CCCCCCCCc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(CCCCCCCC)s3)[nH]c2=O)s1.
What is the InChIKey of (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione?
The InChIKey is RVRAJRPFVNSPHJ-ZDSKVHJSSA-N. The full InChI is InChI=1S/C30H42N2O2S2/c1-3-5-7-9-11-13-15-23-17-19-25(35-23)21-27-29(33)32-28(30(34)31-27)22-26-20-18-24(36-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3,(H,31,34)(H,32,33)/b27-21-,28-22-.
What are the key properties of (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione?
(3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione has a molecular weight of 526.81 g/mol, XLogP of 6.65, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 118156859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).