1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C20H17ClN6O6S2 — CID 89249957

IUPAC1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cn3)cc([N+](=O)[O-])c2c1
InChIInChI=1S/C20H17ClN6O6S2/c1-22-11-2-4-13-14(8-11)15(27(30)31)10-26(19(13)28)17-6-3-12(9-23-17)24-20(29)25-35(32,33)18-7-5-16(21)34-18/h2-4,6-10,16,22H,5H2,1H3,(H2,24,25,29)
InChIKeySALWPOFEMONLRJ-UHFFFAOYSA-N
MW536.98 g/mol
LogP3.33
Rot. Bonds6

About 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 89249957) has the molecular formula C20H17ClN6O6S2 and a molecular weight of 536.98 g/mol. Its IUPAC name is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
PubChem CID89249957
Molecular FormulaC20H17ClN6O6S2
Molecular Weight536.98 g/mol
Exact Mass536.03
IUPAC Name1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cn3)cc([N+](=O)[O-])c2c1
InChIInChI=1S/C20H17ClN6O6S2/c1-22-11-2-4-13-14(8-11)15(27(30)31)10-26(19(13)28)17-6-3-12(9-23-17)24-20(29)25-35(32,33)18-7-5-16(21)34-18/h2-4,6-10,16,22H,5H2,1H3,(H2,24,25,29)
InChIKeySALWPOFEMONLRJ-UHFFFAOYSA-N
XLogP3.33
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.98
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 89249957) is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cn3)cc([N+](=O)[O-])c2c1.
What is the InChIKey of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The InChIKey is SALWPOFEMONLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O6S2/c1-22-11-2-4-13-14(8-11)15(27(30)31)10-26(19(13)28)17-6-3-12(9-23-17)24-20(29)25-35(32,33)18-7-5-16(21)34-18/h2-4,6-10,16,22H,5H2,1H3,(H2,24,25,29).
What are the key properties of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 536.98 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 89249957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).