5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde

C32H39NO5S2 — CID 102530679

IUPAC5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2cc(-c3ccc(N4CCOCCOCCOCCOCC4)cc3)sc2C)CCC1
InChIInChI=1S/C32H39NO5S2/c1-23-30(20-27(22-34)39-23)28-4-3-5-29(28)31-21-32(40-24(31)2)25-6-8-26(9-7-25)33-10-12-35-14-16-37-18-19-38-17-15-36-13-11-33/h6-9,20-22H,3-5,10-19H2,1-2H3
InChIKeyAVBCSVRCXSPOBT-UHFFFAOYSA-N
MW581.80 g/mol
LogP6.89
Rot. Bonds5

About 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde

5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde (PubChem CID 102530679) has the molecular formula C32H39NO5S2 and a molecular weight of 581.80 g/mol. Its IUPAC name is 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde
PubChem CID102530679
Molecular FormulaC32H39NO5S2
Molecular Weight581.80 g/mol
Exact Mass581.23
IUPAC Name5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2cc(-c3ccc(N4CCOCCOCCOCCOCC4)cc3)sc2C)CCC1
InChIInChI=1S/C32H39NO5S2/c1-23-30(20-27(22-34)39-23)28-4-3-5-29(28)31-21-32(40-24(31)2)25-6-8-26(9-7-25)33-10-12-35-14-16-37-18-19-38-17-15-36-13-11-33/h6-9,20-22H,3-5,10-19H2,1-2H3
InChIKeyAVBCSVRCXSPOBT-UHFFFAOYSA-N
XLogP6.89
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 165030444
2-fluoro-4-(4-morpholin-4-ylphenyl)benzaldehyde
CID 23005067
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
2-chloro-5-methyl-4-(4-morpholin-4-ylphenyl)phenol
CID 137335517
6-morpholin-4-yl-3,4-dihydro-2H-naphthalen-1-one
CID 13179501
2-fluoro-6-methyl-4-morpholin-4-ylbenzaldehyde
CID 170587273
13-(3,5-dimethylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 10519968
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8727394
3-methyl-1-(4-morpholin-4-ylphenyl)pyrazole-4-carbaldehyde
CID 84617613
3-(4-morpholin-4-ylphenyl)phenol
CID 46887508

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde (CID 102530679) is 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde is Cc1sc(C=O)cc1C1=C(c2cc(-c3ccc(N4CCOCCOCCOCCOCC4)cc3)sc2C)CCC1.
What is the InChIKey of 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde?
The InChIKey is AVBCSVRCXSPOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5S2/c1-23-30(20-27(22-34)39-23)28-4-3-5-29(28)31-21-32(40-24(31)2)25-6-8-26(9-7-25)33-10-12-35-14-16-37-18-19-38-17-15-36-13-11-33/h6-9,20-22H,3-5,10-19H2,1-2H3.
What are the key properties of 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde?
5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde has a molecular weight of 581.80 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 102530679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).