5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide

C25H27ClFN3O3S — CID 71162479

IUPAC5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCN2CCC(F)C2)c(OC)c1
InChIInChI=1S/C25H27ClFN3O3S/c1-28-20-14-23(16-3-5-17(26)6-4-16)34-24(20)25(31)29-19-7-8-21(22(13-19)32-2)33-12-11-30-10-9-18(27)15-30/h3-8,13-14,18,28H,9-12,15H2,1-2H3,(H,29,31)
InChIKeyPOLAFELTLFYVBZ-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.79
Rot. Bonds9

About 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide

5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide (PubChem CID 71162479) has the molecular formula C25H27ClFN3O3S and a molecular weight of 504.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
PubChem CID71162479
Molecular FormulaC25H27ClFN3O3S
Molecular Weight504.03 g/mol
Exact Mass503.14
IUPAC Name5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCN2CCC(F)C2)c(OC)c1
InChIInChI=1S/C25H27ClFN3O3S/c1-28-20-14-23(16-3-5-17(26)6-4-16)34-24(20)25(31)29-19-7-8-21(22(13-19)32-2)33-12-11-30-10-9-18(27)15-30/h3-8,13-14,18,28H,9-12,15H2,1-2H3,(H,29,31)
InChIKeyPOLAFELTLFYVBZ-UHFFFAOYSA-N
XLogP5.79
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide (CID 71162479) is 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide is CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCN2CCC(F)C2)c(OC)c1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide?
The InChIKey is POLAFELTLFYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S/c1-28-20-14-23(16-3-5-17(26)6-4-16)34-24(20)25(31)29-19-7-8-21(22(13-19)32-2)33-12-11-30-10-9-18(27)15-30/h3-8,13-14,18,28H,9-12,15H2,1-2H3,(H,29,31).
What are the key properties of 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide?
5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide has a molecular weight of 504.03 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide is sourced from PubChem (CID 71162479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).