2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one

C15H10N2O2S2 — CID 101461194

IUPAC2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
SMILESO=c1oc2ccccc2c2c1C(c1cccs1)NC(=S)N2
InChIInChI=1S/C15H10N2O2S2/c18-14-11-12(8-4-1-2-5-9(8)19-14)16-15(20)17-13(11)10-6-3-7-21-10/h1-7,13H,(H2,16,17,20)
InChIKeyIIUHYPWDWMIWHP-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.24
Rot. Bonds1

About 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one

2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one (PubChem CID 101461194) has the molecular formula C15H10N2O2S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
PubChem CID101461194
Molecular FormulaC15H10N2O2S2
Molecular Weight314.39 g/mol
Exact Mass314.02
IUPAC Name2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
SMILESO=c1oc2ccccc2c2c1C(c1cccs1)NC(=S)N2
InChIInChI=1S/C15H10N2O2S2/c18-14-11-12(8-4-1-2-5-9(8)19-14)16-15(20)17-13(11)10-6-3-7-21-10/h1-7,13H,(H2,16,17,20)
InChIKeyIIUHYPWDWMIWHP-UHFFFAOYSA-N
XLogP3.24
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
CID 11013464
4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
CID 11567375
(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione
CID 2476563
15-methyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
CID 2816952
1-(6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 6612402
1,4-dithiophen-2-yl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 77153151
13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 2945209
4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile
CID 139030803
4-thiophen-2-yl-1,3-oxazolidine-2,5-dione
CID 13312725
1-methyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
CID 12051006
(12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
CID 2173285
ethyl (4R)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685718

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one (CID 101461194) is 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one is O=c1oc2ccccc2c2c1C(c1cccs1)NC(=S)N2.
What is the InChIKey of 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The InChIKey is IIUHYPWDWMIWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S2/c18-14-11-12(8-4-1-2-5-9(8)19-14)16-15(20)17-13(11)10-6-3-7-21-10/h1-7,13H,(H2,16,17,20).
What are the key properties of 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one has a molecular weight of 314.39 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 101461194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).