4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide

C18H16N4O3S2 — CID 127027290

IUPAC4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
SMILESCOc1ccc2c(c1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIInChI=1S/C18H16N4O3S2/c1-25-13-4-7-15-16(8-13)26-10-11-9-20-18(22-17(11)15)21-12-2-5-14(6-3-12)27(19,23)24/h2-9H,10H2,1H3,(H2,19,23,24)(H,20,21,22)
InChIKeyJTNVKAZVOKYQFI-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.15
Rot. Bonds4

About 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide

4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide (PubChem CID 127027290) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
PubChem CID127027290
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
SMILESCOc1ccc2c(c1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIInChI=1S/C18H16N4O3S2/c1-25-13-4-7-15-16(8-13)26-10-11-9-20-18(22-17(11)15)21-12-2-5-14(6-3-12)27(19,23)24/h2-9H,10H2,1H3,(H2,19,23,24)(H,20,21,22)
InChIKeyJTNVKAZVOKYQFI-UHFFFAOYSA-N
XLogP3.15
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide (CID 127027290) is 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide is COc1ccc2c(c1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2.
What is the InChIKey of 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide?
The InChIKey is JTNVKAZVOKYQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-25-13-4-7-15-16(8-13)26-10-11-9-20-18(22-17(11)15)21-12-2-5-14(6-3-12)27(19,23)24/h2-9H,10H2,1H3,(H2,19,23,24)(H,20,21,22).
What are the key properties of 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide?
4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide has a molecular weight of 400.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 127027290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).