3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide

C23H21Cl3N4O3S — CID 16731978

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCCC2)c1Cl
InChIInChI=1S/C23H21Cl3N4O3S/c1-33-17-9-15(25)8-16(22(31)28-18-5-4-14(24)10-27-18)20(17)29-23(32)21-19(26)13(12-34-21)11-30-6-2-3-7-30/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,29,32)(H,27,28,31)
InChIKeyDGAZPLXRUCDHFC-UHFFFAOYSA-N
MW539.87 g/mol
LogP6.21
Rot. Bonds7

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide (PubChem CID 16731978) has the molecular formula C23H21Cl3N4O3S and a molecular weight of 539.87 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide
PubChem CID16731978
Molecular FormulaC23H21Cl3N4O3S
Molecular Weight539.87 g/mol
Exact Mass538.04
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCCC2)c1Cl
InChIInChI=1S/C23H21Cl3N4O3S/c1-33-17-9-15(25)8-16(22(31)28-18-5-4-14(24)10-27-18)20(17)29-23(32)21-19(26)13(12-34-21)11-30-6-2-3-7-30/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,29,32)(H,27,28,31)
InChIKeyDGAZPLXRUCDHFC-UHFFFAOYSA-N
XLogP6.21
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 56.21
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-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide (CID 16731978) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCCC2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide?
The InChIKey is DGAZPLXRUCDHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O3S/c1-33-17-9-15(25)8-16(22(31)28-18-5-4-14(24)10-27-18)20(17)29-23(32)21-19(26)13(12-34-21)11-30-6-2-3-7-30/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,29,32)(H,27,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide has a molecular weight of 539.87 g/mol, XLogP of 6.21, 7 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-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 16731978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).