2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate

C20H15N2O3S- — CID 2150183

IUPAC2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
SMILESCc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)[O-])c1C2
InChIInChI=1S/C20H16N2O3S/c1-12-6-5-9-14-10-15-19(25-17(12)14)21-18(13-7-3-2-4-8-13)22-20(15)26-11-16(23)24/h2-9H,10-11H2,1H3,(H,23,24)/p-1
InChIKeyBTYZXLSNCSMORL-UHFFFAOYSA-M
MW363.42 g/mol
LogP2.99
Rot. Bonds4

About 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate

2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate (PubChem CID 2150183) has the molecular formula C20H15N2O3S- and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
PubChem CID2150183
Molecular FormulaC20H15N2O3S-
Molecular Weight363.42 g/mol
Exact Mass363.08
IUPAC Name2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
SMILESCc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)[O-])c1C2
InChIInChI=1S/C20H16N2O3S/c1-12-6-5-9-14-10-15-19(25-17(12)14)21-18(13-7-3-2-4-8-13)22-20(15)26-11-16(23)24/h2-9H,10-11H2,1H3,(H,23,24)/p-1
InChIKeyBTYZXLSNCSMORL-UHFFFAOYSA-M
XLogP2.99
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate?
The IUPAC name of 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate (CID 2150183) is 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate is Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)[O-])c1C2.
What is the InChIKey of 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate?
The InChIKey is BTYZXLSNCSMORL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O3S/c1-12-6-5-9-14-10-15-19(25-17(12)14)21-18(13-7-3-2-4-8-13)22-20(15)26-11-16(23)24/h2-9H,10-11H2,1H3,(H,23,24)/p-1.
What are the key properties of 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate?
2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate has a molecular weight of 363.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate is sourced from PubChem (CID 2150183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).