[5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol

C23H27N3O2S — CID 142931301

IUPAC[5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol
SMILESCNC1CCN(c2ccc(NC(O)c3ccc(-c4cccc(OC)c4)s3)cc2)C1
InChIInChI=1S/C23H27N3O2S/c1-24-18-12-13-26(15-18)19-8-6-17(7-9-19)25-23(27)22-11-10-21(29-22)16-4-3-5-20(14-16)28-2/h3-11,14,18,23-25,27H,12-13,15H2,1-2H3
InChIKeySFMQRHQCTBCTQU-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.32
Rot. Bonds7

About [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol

[5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol (PubChem CID 142931301) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol
PubChem CID142931301
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name[5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol
SMILESCNC1CCN(c2ccc(NC(O)c3ccc(-c4cccc(OC)c4)s3)cc2)C1
InChIInChI=1S/C23H27N3O2S/c1-24-18-12-13-26(15-18)19-8-6-17(7-9-19)25-23(27)22-11-10-21(29-22)16-4-3-5-20(14-16)28-2/h3-11,14,18,23-25,27H,12-13,15H2,1-2H3
InChIKeySFMQRHQCTBCTQU-UHFFFAOYSA-N
XLogP4.32
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
CID 58867268
5-(3,4-dimethylphenyl)-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
CID 58866936
[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol
CID 142931129
(3R)-N-methyl-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285994
(2R)-N-(3-methoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25388633
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
1-(3-methoxyphenyl)-N,3-dimethylpiperidin-4-amine
CID 54975437
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-(3-methoxyphenyl)thiophene-2-carboxamide
CID 22350651
1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887732
N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide
CID 58866439
3-(3-methoxyphenyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-methylpyrazole-5-carboxamide
CID 90595519

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol?
The IUPAC name of [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol (CID 142931301) is [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol.
What is the SMILES notation for [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol?
The canonical SMILES for [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol is CNC1CCN(c2ccc(NC(O)c3ccc(-c4cccc(OC)c4)s3)cc2)C1.
What is the InChIKey of [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol?
The InChIKey is SFMQRHQCTBCTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-24-18-12-13-26(15-18)19-8-6-17(7-9-19)25-23(27)22-11-10-21(29-22)16-4-3-5-20(14-16)28-2/h3-11,14,18,23-25,27H,12-13,15H2,1-2H3.
What are the key properties of [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol?
[5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol has a molecular weight of 409.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol is sourced from PubChem (CID 142931301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).