1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea

C23H20ClFN4O3S2 — CID 143031720

IUPAC1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)C4=CC=C(Cl)CS4)c(C)c3)c(=O)c2cc1F
InChIInChI=1S/C23H20ClFN4O3S2/c1-13-9-16(29-8-7-14-10-20(26-2)18(25)11-17(14)22(29)30)4-5-19(13)27-23(31)28-34(32)21-6-3-15(24)12-33-21/h3-11,26H,12H2,1-2H3,(H2,27,28,31)
InChIKeyMYVUKSSYYVCCIP-UHFFFAOYSA-N
MW519.02 g/mol
LogP4.98
Rot. Bonds5

About 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea

1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea (PubChem CID 143031720) has the molecular formula C23H20ClFN4O3S2 and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea
PubChem CID143031720
Molecular FormulaC23H20ClFN4O3S2
Molecular Weight519.02 g/mol
Exact Mass518.06
IUPAC Name1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)C4=CC=C(Cl)CS4)c(C)c3)c(=O)c2cc1F
InChIInChI=1S/C23H20ClFN4O3S2/c1-13-9-16(29-8-7-14-10-20(26-2)18(25)11-17(14)22(29)30)4-5-19(13)27-23(31)28-34(32)21-6-3-15(24)12-33-21/h3-11,26H,12H2,1-2H3,(H2,27,28,31)
InChIKeyMYVUKSSYYVCCIP-UHFFFAOYSA-N
XLogP4.98
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
CID 11341810
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea
CID 58998494
1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea
CID 58998452
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea
CID 58998410
1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea
CID 142210684
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
CID 69204458
1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea
CID 163904596
trans-(1S,2S)-1-N-(4-chlorophenyl)-4-methylidene-2-N-[2-methyl-4-(2-oxo-1-pyridinyl)phenyl]cyclopentane-1,2-dicarboxamide
CID 11719574
2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid
CID 68808681
2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea
CID 143459285
2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea
CID 87089273
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CID 17263659

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea?
The IUPAC name of 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea (CID 143031720) is 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea.
What is the SMILES notation for 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea?
The canonical SMILES for 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea is CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)C4=CC=C(Cl)CS4)c(C)c3)c(=O)c2cc1F.
What is the InChIKey of 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea?
The InChIKey is MYVUKSSYYVCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3S2/c1-13-9-16(29-8-7-14-10-20(26-2)18(25)11-17(14)22(29)30)4-5-19(13)27-23(31)28-34(32)21-6-3-15(24)12-33-21/h3-11,26H,12H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea?
1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea has a molecular weight of 519.02 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea is sourced from PubChem (CID 143031720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).