2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate

C32H33N2O2S2- — CID 146883976

IUPAC2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate
SMILESCN(C)c1ccc(-c2ccc(-c3ccc(C4C([O-])C(C=C5N(C)c6ccccc6C5(C)C)C4O)s3)s2)cc1
InChIInChI=1S/C32H33N2O2S2/c1-32(2)22-8-6-7-9-23(22)34(5)28(32)18-21-30(35)29(31(21)36)27-17-16-26(38-27)25-15-14-24(37-25)19-10-12-20(13-11-19)33(3)4/h6-18,21,29-31,35H,1-5H3/q-1
InChIKeyAQJLEGVQVBAKHC-UHFFFAOYSA-N
MW541.76 g/mol
LogP6.32
Rot. Bonds5

About 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate

2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate (PubChem CID 146883976) has the molecular formula C32H33N2O2S2- and a molecular weight of 541.76 g/mol. Its IUPAC name is 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate.

Molecular Properties

Compound Name2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate
PubChem CID146883976
Molecular FormulaC32H33N2O2S2-
Molecular Weight541.76 g/mol
Exact Mass541.20
IUPAC Name2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate
SMILESCN(C)c1ccc(-c2ccc(-c3ccc(C4C([O-])C(C=C5N(C)c6ccccc6C5(C)C)C4O)s3)s2)cc1
InChIInChI=1S/C32H33N2O2S2/c1-32(2)22-8-6-7-9-23(22)34(5)28(32)18-21-30(35)29(31(21)36)27-17-16-26(38-27)25-15-14-24(37-25)19-10-12-20(13-11-19)33(3)4/h6-18,21,29-31,35H,1-5H3/q-1
InChIKeyAQJLEGVQVBAKHC-UHFFFAOYSA-N
XLogP6.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate with MolForge

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Related Compounds

2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate
CID 15508580
2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
CID 59806347
4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 53420222
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-(2-hydroxycarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
CID 59061553
2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile
CID 139242461
2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
CID 59061578
4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline
CID 90201389
9,9,10-trimethylacridine
CID 610451
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178
1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
CID 73437227

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate?
The IUPAC name of 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate (CID 146883976) is 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate.
What is the SMILES notation for 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate?
The canonical SMILES for 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate is CN(C)c1ccc(-c2ccc(-c3ccc(C4C([O-])C(C=C5N(C)c6ccccc6C5(C)C)C4O)s3)s2)cc1.
What is the InChIKey of 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate?
The InChIKey is AQJLEGVQVBAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2O2S2/c1-32(2)22-8-6-7-9-23(22)34(5)28(32)18-21-30(35)29(31(21)36)27-17-16-26(38-27)25-15-14-24(37-25)19-10-12-20(13-11-19)33(3)4/h6-18,21,29-31,35H,1-5H3/q-1.
What are the key properties of 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate?
2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate has a molecular weight of 541.76 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-olate is sourced from PubChem (CID 146883976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).