5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide

C27H31ClN2O4S — CID 91006359

IUPAC5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)c(C)c2CCO)ccc1OCCN1CCCC1
InChIInChI=1S/C27H31ClN2O4S/c1-18-22(11-15-31)26(35-25(18)19-5-7-20(28)8-6-19)27(32)29-21-9-10-23(24(17-21)33-2)34-16-14-30-12-3-4-13-30/h5-10,17,31H,3-4,11-16H2,1-2H3,(H,29,32)
InChIKeyPHETUMUVKODCGO-UHFFFAOYSA-N
MW515.08 g/mol
LogP5.65
Rot. Bonds10

About 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide

5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide (PubChem CID 91006359) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide
PubChem CID91006359
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC Name5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)c(C)c2CCO)ccc1OCCN1CCCC1
InChIInChI=1S/C27H31ClN2O4S/c1-18-22(11-15-31)26(35-25(18)19-5-7-20(28)8-6-19)27(32)29-21-9-10-23(24(17-21)33-2)34-16-14-30-12-3-4-13-30/h5-10,17,31H,3-4,11-16H2,1-2H3,(H,29,32)
InChIKeyPHETUMUVKODCGO-UHFFFAOYSA-N
XLogP5.65
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44528974
5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71206243
4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide
CID 58980869
3-amino-5-(4-chlorophenyl)-N-[4-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]thiophene-2-carboxamide
CID 69499824
2-amino-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-phenylthiophene-3-carboxamide
CID 86597114
2-bromo-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 141047368
5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71201271
3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 109033634
N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]dibenzofuran-2-carboxamide;hydrochloride
CID 44535104
N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
CID 18357247
4,5-dichloro-N-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2-methylbenzamide
CID 142949454
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide (CID 91006359) is 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide is COc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)c(C)c2CCO)ccc1OCCN1CCCC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide?
The InChIKey is PHETUMUVKODCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-18-22(11-15-31)26(35-25(18)19-5-7-20(28)8-6-19)27(32)29-21-9-10-23(24(17-21)33-2)34-16-14-30-12-3-4-13-30/h5-10,17,31H,3-4,11-16H2,1-2H3,(H,29,32).
What are the key properties of 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide?
5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide has a molecular weight of 515.08 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 91006359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).