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

C23H23Cl3N4O4S — CID 16732121

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCO)c1Cl
InChIInChI=1S/C23H23Cl3N4O4S/c1-30(6-3-7-31)11-13-12-35-21(19(13)26)23(33)29-20-16(8-15(25)9-17(20)34-2)22(32)28-18-5-4-14(24)10-27-18/h4-5,8-10,12,31H,3,6-7,11H2,1-2H3,(H,29,33)(H,27,28,32)
InChIKeyJEQVXUZFFUSIEJ-UHFFFAOYSA-N
MW557.89 g/mol
LogP5.43
Rot. Bonds10

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

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 16732121) has the molecular formula C23H23Cl3N4O4S and a molecular weight of 557.89 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide
PubChem CID16732121
Molecular FormulaC23H23Cl3N4O4S
Molecular Weight557.89 g/mol
Exact Mass556.05
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCO)c1Cl
InChIInChI=1S/C23H23Cl3N4O4S/c1-30(6-3-7-31)11-13-12-35-21(19(13)26)23(33)29-20-16(8-15(25)9-17(20)34-2)22(32)28-18-5-4-14(24)10-27-18/h4-5,8-10,12,31H,3,6-7,11H2,1-2H3,(H,29,33)(H,27,28,32)
InChIKeyJEQVXUZFFUSIEJ-UHFFFAOYSA-N
XLogP5.43
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.89
LogP ≤ 55.43
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-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide (CID 16732121) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(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-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCO)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide?
The InChIKey is JEQVXUZFFUSIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N4O4S/c1-30(6-3-7-31)11-13-12-35-21(19(13)26)23(33)29-20-16(8-15(25)9-17(20)34-2)22(32)28-18-5-4-14(24)10-27-18/h4-5,8-10,12,31H,3,6-7,11H2,1-2H3,(H,29,33)(H,27,28,32).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 557.89 g/mol, XLogP of 5.43, 10 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-[[3-hydroxypropyl(methyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 16732121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).