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

C20H13Cl3N4O3S — CID 18376644

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CC#N)c1Cl
InChIInChI=1S/C20H13Cl3N4O3S/c1-30-14-7-12(22)6-13(19(28)26-15-3-2-11(21)8-25-15)17(14)27-20(29)18-16(23)10(4-5-24)9-31-18/h2-3,6-9H,4H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyIQQLZUVKODSVFV-UHFFFAOYSA-N
MW495.78 g/mol
LogP5.68
Rot. Bonds6

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

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide (PubChem CID 18376644) has the molecular formula C20H13Cl3N4O3S and a molecular weight of 495.78 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide
PubChem CID18376644
Molecular FormulaC20H13Cl3N4O3S
Molecular Weight495.78 g/mol
Exact Mass493.98
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CC#N)c1Cl
InChIInChI=1S/C20H13Cl3N4O3S/c1-30-14-7-12(22)6-13(19(28)26-15-3-2-11(21)8-25-15)17(14)27-20(29)18-16(23)10(4-5-24)9-31-18/h2-3,6-9H,4H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyIQQLZUVKODSVFV-UHFFFAOYSA-N
XLogP5.68
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.78
LogP ≤ 55.68
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-(cyanomethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide (CID 18376644) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CC#N)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide?
The InChIKey is IQQLZUVKODSVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N4O3S/c1-30-14-7-12(22)6-13(19(28)26-15-3-2-11(21)8-25-15)17(14)27-20(29)18-16(23)10(4-5-24)9-31-18/h2-3,6-9H,4H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide has a molecular weight of 495.78 g/mol, XLogP of 5.68, 6 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-(cyanomethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).