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

C22H21Cl3N4O4S — CID 16731980

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCO)c1Cl
InChIInChI=1S/C22H21Cl3N4O4S/c1-29(5-6-30)10-12-11-34-20(18(12)25)22(32)28-19-15(7-14(24)8-16(19)33-2)21(31)27-17-4-3-13(23)9-26-17/h3-4,7-9,11,30H,5-6,10H2,1-2H3,(H,28,32)(H,26,27,31)
InChIKeyWRWKTYIUPHVUDP-UHFFFAOYSA-N
MW543.86 g/mol
LogP5.04
Rot. Bonds9

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

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 16731980) has the molecular formula C22H21Cl3N4O4S and a molecular weight of 543.86 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide
PubChem CID16731980
Molecular FormulaC22H21Cl3N4O4S
Molecular Weight543.86 g/mol
Exact Mass542.03
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCO)c1Cl
InChIInChI=1S/C22H21Cl3N4O4S/c1-29(5-6-30)10-12-11-34-20(18(12)25)22(32)28-19-15(7-14(24)8-16(19)33-2)21(31)27-17-4-3-13(23)9-26-17/h3-4,7-9,11,30H,5-6,10H2,1-2H3,(H,28,32)(H,26,27,31)
InChIKeyWRWKTYIUPHVUDP-UHFFFAOYSA-N
XLogP5.04
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.86
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide (CID 16731980) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(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-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCO)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The InChIKey is WRWKTYIUPHVUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O4S/c1-29(5-6-30)10-12-11-34-20(18(12)25)22(32)28-19-15(7-14(24)8-16(19)33-2)21(31)27-17-4-3-13(23)9-26-17/h3-4,7-9,11,30H,5-6,10H2,1-2H3,(H,28,32)(H,26,27,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 543.86 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 16731980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).