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

C23H21N3O4S2 — CID 2442696

IUPAC6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESC=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H21N3O4S2/c1-2-9-26-22(29)20-14-5-3-4-6-18(14)32-21(20)25-23(26)31-12-16(27)13-7-8-17-15(10-13)24-19(28)11-30-17/h2,7-8,10H,1,3-6,9,11-12H2,(H,24,28)
InChIKeyLGAYZIQGVMVPDT-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.83
Rot. Bonds6

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

6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2442696) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2442696
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESC=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H21N3O4S2/c1-2-9-26-22(29)20-14-5-3-4-6-18(14)32-21(20)25-23(26)31-12-16(27)13-7-8-17-15(10-13)24-19(28)11-30-17/h2,7-8,10H,1,3-6,9,11-12H2,(H,24,28)
InChIKeyLGAYZIQGVMVPDT-UHFFFAOYSA-N
XLogP3.83
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4644660
(7S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1307646
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-(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
10-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 6491640
2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55357848
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5123750
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
3-[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]acetyl]-1,3-oxazolidin-2-one
CID 8752327
2-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2337883
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
N-cyclopropyl-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 2699652

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 2442696) is 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LGAYZIQGVMVPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-2-9-26-22(29)20-14-5-3-4-6-18(14)32-21(20)25-23(26)31-12-16(27)13-7-8-17-15(10-13)24-19(28)11-30-17/h2,7-8,10H,1,3-6,9,11-12H2,(H,24,28).
What are the key properties of 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 467.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2442696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).