5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide

C28H28ClN3O3S — CID 71162618

IUPAC5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCN(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C28H28ClN3O3S/c1-30-23-18-26(19-9-11-20(29)12-10-19)36-27(23)28(33)31-21-13-14-24(25(17-21)34-3)35-16-15-32(2)22-7-5-4-6-8-22/h4-14,17-18,30H,15-16H2,1-3H3,(H,31,33)
InChIKeyBLGAJWKFAUCSKH-UHFFFAOYSA-N
MW522.07 g/mol
LogP6.89
Rot. Bonds10

About 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide

5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide (PubChem CID 71162618) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide
PubChem CID71162618
Molecular FormulaC28H28ClN3O3S
Molecular Weight522.07 g/mol
Exact Mass521.15
IUPAC Name5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCN(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C28H28ClN3O3S/c1-30-23-18-26(19-9-11-20(29)12-10-19)36-27(23)28(33)31-21-13-14-24(25(17-21)34-3)35-16-15-32(2)22-7-5-4-6-8-22/h4-14,17-18,30H,15-16H2,1-3H3,(H,31,33)
InChIKeyBLGAJWKFAUCSKH-UHFFFAOYSA-N
XLogP6.89
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71206243
tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate
CID 71201371
5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71201271
1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate
CID 71201359
(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44528974
N-[3-methoxy-4-[2-[methyl(propyl)amino]ethoxy]phenyl]-2-(methylamino)-4-phenylbenzamide
CID 71206238
3-amino-5-(4-chlorophenyl)-N-[4-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]thiophene-2-carboxamide
CID 69499824
5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
CID 118486195
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077972
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
N-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-4-phenylbenzamide
CID 56988348
N-(3-acetamidophenyl)-3-methoxy-5-phenylthiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide (CID 71162618) is 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide is CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCN(C)c2ccccc2)c(OC)c1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide?
The InChIKey is BLGAJWKFAUCSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-30-23-18-26(19-9-11-20(29)12-10-19)36-27(23)28(33)31-21-13-14-24(25(17-21)34-3)35-16-15-32(2)22-7-5-4-6-8-22/h4-14,17-18,30H,15-16H2,1-3H3,(H,31,33).
What are the key properties of 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide?
5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide has a molecular weight of 522.07 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide is sourced from PubChem (CID 71162618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).