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

C22H21Cl3N4O3S — CID 16731976

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCCN(C)Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIInChI=1S/C22H21Cl3N4O3S/c1-4-29(2)10-12-11-33-20(18(12)25)22(31)28-19-15(7-14(24)8-16(19)32-3)21(30)27-17-6-5-13(23)9-26-17/h5-9,11H,4,10H2,1-3H3,(H,28,31)(H,26,27,30)
InChIKeyZORVPYUEFANYON-UHFFFAOYSA-N
MW527.86 g/mol
LogP6.07
Rot. Bonds8

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

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 16731976) has the molecular formula C22H21Cl3N4O3S and a molecular weight of 527.86 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide
PubChem CID16731976
Molecular FormulaC22H21Cl3N4O3S
Molecular Weight527.86 g/mol
Exact Mass526.04
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCCN(C)Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIInChI=1S/C22H21Cl3N4O3S/c1-4-29(2)10-12-11-33-20(18(12)25)22(31)28-19-15(7-14(24)8-16(19)32-3)21(30)27-17-6-5-13(23)9-26-17/h5-9,11H,4,10H2,1-3H3,(H,28,31)(H,26,27,30)
InChIKeyZORVPYUEFANYON-UHFFFAOYSA-N
XLogP6.07
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.86
LogP ≤ 56.07
H-Bond Donors ≤ 52
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-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide (CID 16731976) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide is CCN(C)Cc1csc(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-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The InChIKey is ZORVPYUEFANYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O3S/c1-4-29(2)10-12-11-33-20(18(12)25)22(31)28-19-15(7-14(24)8-16(19)32-3)21(30)27-17-6-5-13(23)9-26-17/h5-9,11H,4,10H2,1-3H3,(H,28,31)(H,26,27,30).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 527.86 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 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-[[ethyl(methyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 16731976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).