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

C19H15Cl3N4O3S — CID 16731824

IUPAC4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN)c1Cl
InChIInChI=1S/C19H15Cl3N4O3S/c1-29-13-5-11(21)4-12(18(27)25-14-3-2-10(20)7-24-14)16(13)26-19(28)17-15(22)9(6-23)8-30-17/h2-5,7-8H,6,23H2,1H3,(H,26,28)(H,24,25,27)
InChIKeyZQELKYLGCFHINW-UHFFFAOYSA-N
MW485.78 g/mol
LogP5.08
Rot. Bonds6

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

4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 16731824) has the molecular formula C19H15Cl3N4O3S and a molecular weight of 485.78 g/mol. Its IUPAC name is 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
PubChem CID16731824
Molecular FormulaC19H15Cl3N4O3S
Molecular Weight485.78 g/mol
Exact Mass483.99
IUPAC Name4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN)c1Cl
InChIInChI=1S/C19H15Cl3N4O3S/c1-29-13-5-11(21)4-12(18(27)25-14-3-2-10(20)7-24-14)16(13)26-19(28)17-15(22)9(6-23)8-30-17/h2-5,7-8H,6,23H2,1H3,(H,26,28)(H,24,25,27)
InChIKeyZQELKYLGCFHINW-UHFFFAOYSA-N
XLogP5.08
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.78
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (CID 16731824) is 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN)c1Cl.
What is the InChIKey of 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is ZQELKYLGCFHINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N4O3S/c1-29-13-5-11(21)4-12(18(27)25-14-3-2-10(20)7-24-14)16(13)26-19(28)17-15(22)9(6-23)8-30-17/h2-5,7-8H,6,23H2,1H3,(H,26,28)(H,24,25,27).
What are the key properties of 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?
4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 485.78 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 16731824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).