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

C27H27ClFN5O5S2 — CID 20799653

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H27ClFN5O5S2/c28-23-8-9-25(40-23)41(38,39)32-27(37)31-19-5-7-22(21(29)16-19)34-24(35)15-17-14-18(4-6-20(17)26(34)36)30-10-13-33-11-2-1-3-12-33/h4-9,14,16,30H,1-3,10-13,15H2,(H2,31,32,37)
InChIKeyOHLQGCVYBPQNMN-UHFFFAOYSA-N
MW620.13 g/mol
LogP4.68
Rot. Bonds8

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea (PubChem CID 20799653) has the molecular formula C27H27ClFN5O5S2 and a molecular weight of 620.13 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
PubChem CID20799653
Molecular FormulaC27H27ClFN5O5S2
Molecular Weight620.13 g/mol
Exact Mass619.11
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H27ClFN5O5S2/c28-23-8-9-25(40-23)41(38,39)32-27(37)31-19-5-7-22(21(29)16-19)34-24(35)15-17-14-18(4-6-20(17)26(34)36)30-10-13-33-11-2-1-3-12-33/h4-9,14,16,30H,1-3,10-13,15H2,(H2,31,32,37)
InChIKeyOHLQGCVYBPQNMN-UHFFFAOYSA-N
XLogP4.68
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.13
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea (CID 20799653) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The InChIKey is OHLQGCVYBPQNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O5S2/c28-23-8-9-25(40-23)41(38,39)32-27(37)31-19-5-7-22(21(29)16-19)34-24(35)15-17-14-18(4-6-20(17)26(34)36)30-10-13-33-11-2-1-3-12-33/h4-9,14,16,30H,1-3,10-13,15H2,(H2,31,32,37).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea has a molecular weight of 620.13 g/mol, XLogP of 4.68, 8 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-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 20799653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).