3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide

C21H19Cl3N4O3S — CID 16731827

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide
SMILESCCNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIInChI=1S/C21H19Cl3N4O3S/c1-3-25-8-11-10-32-19(17(11)24)21(30)28-18-14(6-13(23)7-15(18)31-2)20(29)27-16-5-4-12(22)9-26-16/h4-7,9-10,25H,3,8H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyWHDKIKHSLJFJEZ-UHFFFAOYSA-N
MW513.83 g/mol
LogP5.73
Rot. Bonds8

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide (PubChem CID 16731827) has the molecular formula C21H19Cl3N4O3S and a molecular weight of 513.83 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide
PubChem CID16731827
Molecular FormulaC21H19Cl3N4O3S
Molecular Weight513.83 g/mol
Exact Mass512.02
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide
SMILESCCNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIInChI=1S/C21H19Cl3N4O3S/c1-3-25-8-11-10-32-19(17(11)24)21(30)28-18-14(6-13(23)7-15(18)31-2)20(29)27-16-5-4-12(22)9-26-16/h4-7,9-10,25H,3,8H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyWHDKIKHSLJFJEZ-UHFFFAOYSA-N
XLogP5.73
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide (CID 16731827) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide is CCNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide?
The InChIKey is WHDKIKHSLJFJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O3S/c1-3-25-8-11-10-32-19(17(11)24)21(30)28-18-14(6-13(23)7-15(18)31-2)20(29)27-16-5-4-12(22)9-26-16/h4-7,9-10,25H,3,8H2,1-2H3,(H,28,30)(H,26,27,29).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide has a molecular weight of 513.83 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(ethylaminomethyl)thiophene-2-carboxamide is sourced from PubChem (CID 16731827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).