1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C23H23FN6O4S2 — CID 20799349

IUPAC1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(CN(C)C)c2c1
InChIInChI=1S/C23H23FN6O4S2/c1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21/h4-11,13,25H,12H2,1-3H3,(H2,27,28,32)
InChIKeyNNCFQGDDHYTCMP-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.20
Rot. Bonds7

About 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799349) has the molecular formula C23H23FN6O4S2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799349
Molecular FormulaC23H23FN6O4S2
Molecular Weight530.61 g/mol
Exact Mass530.12
IUPAC Name1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(CN(C)C)c2c1
InChIInChI=1S/C23H23FN6O4S2/c1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21/h4-11,13,25H,12H2,1-3H3,(H2,27,28,32)
InChIKeyNNCFQGDDHYTCMP-UHFFFAOYSA-N
XLogP3.20
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799349) is 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(CN(C)C)c2c1.
What is the InChIKey of 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is NNCFQGDDHYTCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4S2/c1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21/h4-11,13,25H,12H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 530.61 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).