1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea

C26H27ClN6O5S2 — CID 20799873

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H27ClN6O5S2/c27-21-7-9-24(39-21)40(37,38)31-26(36)30-19-5-8-22(29-16-19)33-23(34)15-17-14-18(4-6-20(17)25(33)35)28-10-13-32-11-2-1-3-12-32/h4-9,14,16,28H,1-3,10-13,15H2,(H2,30,31,36)
InChIKeyGUDJCEBKCLSKJN-UHFFFAOYSA-N
MW603.13 g/mol
LogP3.93
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 20799873) has the molecular formula C26H27ClN6O5S2 and a molecular weight of 603.13 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea
PubChem CID20799873
Molecular FormulaC26H27ClN6O5S2
Molecular Weight603.13 g/mol
Exact Mass602.12
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H27ClN6O5S2/c27-21-7-9-24(39-21)40(37,38)31-26(36)30-19-5-8-22(29-16-19)33-23(34)15-17-14-18(4-6-20(17)25(33)35)28-10-13-32-11-2-1-3-12-32/h4-9,14,16,28H,1-3,10-13,15H2,(H2,30,31,36)
InChIKeyGUDJCEBKCLSKJN-UHFFFAOYSA-N
XLogP3.93
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.13
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea (CID 20799873) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea?
The InChIKey is GUDJCEBKCLSKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O5S2/c27-21-7-9-24(39-21)40(37,38)31-26(36)30-19-5-8-22(29-16-19)33-23(34)15-17-14-18(4-6-20(17)25(33)35)28-10-13-32-11-2-1-3-12-32/h4-9,14,16,28H,1-3,10-13,15H2,(H2,30,31,36).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 603.13 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).