5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide

C26H30ClN3O4S — CID 71201271

IUPAC5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCCN2CC[C@@H](O)C2)c(OC)c1
InChIInChI=1S/C26H30ClN3O4S/c1-28-21-15-24(17-4-6-18(27)7-5-17)35-25(21)26(32)29-19-8-9-22(23(14-19)33-2)34-13-3-11-30-12-10-20(31)16-30/h4-9,14-15,20,28,31H,3,10-13,16H2,1-2H3,(H,29,32)/t20-/m1/s1
InChIKeyKEGQOGIZOFSCKN-HXUWFJFHSA-N
MW516.06 g/mol
LogP5.21
Rot. Bonds10

About 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide

5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide (PubChem CID 71201271) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
PubChem CID71201271
Molecular FormulaC26H30ClN3O4S
Molecular Weight516.06 g/mol
Exact Mass515.16
IUPAC Name5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCCN2CC[C@@H](O)C2)c(OC)c1
InChIInChI=1S/C26H30ClN3O4S/c1-28-21-15-24(17-4-6-18(27)7-5-17)35-25(21)26(32)29-19-8-9-22(23(14-19)33-2)34-13-3-11-30-12-10-20(31)16-30/h4-9,14-15,20,28,31H,3,10-13,16H2,1-2H3,(H,29,32)/t20-/m1/s1
InChIKeyKEGQOGIZOFSCKN-HXUWFJFHSA-N
XLogP5.21
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
3-amino-5-(4-chlorophenyl)-N-[4-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]thiophene-2-carboxamide
CID 69499824
5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71162618
tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate
CID 71201371
(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44528974
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
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077972
5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide
CID 91006359
N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963334
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide
CID 66928715
5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
CID 118486195
1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea
CID 44529654

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide (CID 71201271) is 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide is CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCCN2CC[C@@H](O)C2)c(OC)c1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide?
The InChIKey is KEGQOGIZOFSCKN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30ClN3O4S/c1-28-21-15-24(17-4-6-18(27)7-5-17)35-25(21)26(32)29-19-8-9-22(23(14-19)33-2)34-13-3-11-30-12-10-20(31)16-30/h4-9,14-15,20,28,31H,3,10-13,16H2,1-2H3,(H,29,32)/t20-/m1/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide?
5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide has a molecular weight of 516.06 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide is sourced from PubChem (CID 71201271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).