1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C21H18ClN5O4S2 — CID 20799951

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1
InChIInChI=1S/C21H18ClN5O4S2/c1-2-23-14-3-5-16-13(11-14)9-10-27(20(16)28)18-7-4-15(12-24-18)25-21(29)26-33(30,31)19-8-6-17(22)32-19/h3-12,23H,2H2,1H3,(H2,25,26,29)
InChIKeyBOHQOQFAUFHPML-UHFFFAOYSA-N
MW503.99 g/mol
LogP4.04
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 20799951) has the molecular formula C21H18ClN5O4S2 and a molecular weight of 503.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
PubChem CID20799951
Molecular FormulaC21H18ClN5O4S2
Molecular Weight503.99 g/mol
Exact Mass503.05
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1
InChIInChI=1S/C21H18ClN5O4S2/c1-2-23-14-3-5-16-13(11-14)9-10-27(20(16)28)18-7-4-15(12-24-18)25-21(29)26-33(30,31)19-8-6-17(22)32-19/h3-12,23H,2H2,1H3,(H2,25,26,29)
InChIKeyBOHQOQFAUFHPML-UHFFFAOYSA-N
XLogP4.04
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 20799951) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The InChIKey is BOHQOQFAUFHPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S2/c1-2-23-14-3-5-16-13(11-14)9-10-27(20(16)28)18-7-4-15(12-24-18)25-21(29)26-33(30,31)19-8-6-17(22)32-19/h3-12,23H,2H2,1H3,(H2,25,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 503.99 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).