(4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

C18H14N2O2S — CID 57399187

IUPAC(4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIInChI=1S/C18H14N2O2S/c1-22-11-6-4-5-10(9-11)15-14-16(20-18(23)19-15)12-7-2-3-8-13(12)17(14)21/h2-9,15H,1H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyDRBIJLJBIZNBSI-OAHLLOKOSA-N
MW322.39 g/mol
LogP2.82
Rot. Bonds2

About (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

(4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 57399187) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name(4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID57399187
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIInChI=1S/C18H14N2O2S/c1-22-11-6-4-5-10(9-11)15-14-16(20-18(23)19-15)12-7-2-3-8-13(12)17(14)21/h2-9,15H,1H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyDRBIJLJBIZNBSI-OAHLLOKOSA-N
XLogP2.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 57399187) is (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is COc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1.
What is the InChIKey of (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is DRBIJLJBIZNBSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-22-11-6-4-5-10(9-11)15-14-16(20-18(23)19-15)12-7-2-3-8-13(12)17(14)21/h2-9,15H,1H3,(H2,19,20,23)/t15-/m1/s1.
What are the key properties of (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
(4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 322.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 57399187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).