3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one

C22H21N3O3S2 — CID 33281485

IUPAC3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESC=CCn1c(SCCn2c(=O)oc3ccccc32)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H21N3O3S2/c1-2-11-25-20(26)18-14-7-3-6-10-17(14)30-19(18)23-21(25)29-13-12-24-15-8-4-5-9-16(15)28-22(24)27/h2,4-5,8-9H,1,3,6-7,10-13H2
InChIKeyKUWDZIKNNYQVKP-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.22
Rot. Bonds6

About 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one

3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 33281485) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
PubChem CID33281485
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESC=CCn1c(SCCn2c(=O)oc3ccccc32)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H21N3O3S2/c1-2-11-25-20(26)18-14-7-3-6-10-17(14)30-19(18)23-21(25)29-13-12-24-15-8-4-5-9-16(15)28-22(24)27/h2,4-5,8-9H,1,3,6-7,10-13H2
InChIKeyKUWDZIKNNYQVKP-UHFFFAOYSA-N
XLogP4.22
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1016397
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2043450
10-(naphthalen-1-ylmethylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4017977
2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188430
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3367513
2-(2-propan-2-yloxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112783202
N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 3965838
N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699653
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1305996
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 18230924
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one (CID 33281485) is 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one is C=CCn1c(SCCn2c(=O)oc3ccccc32)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is KUWDZIKNNYQVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-2-11-25-20(26)18-14-7-3-6-10-17(14)30-19(18)23-21(25)29-13-12-24-15-8-4-5-9-16(15)28-22(24)27/h2,4-5,8-9H,1,3,6-7,10-13H2.
What are the key properties of 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 439.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 33281485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).