(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate

C19H17N3O4S — CID 7506779

IUPAC(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIInChI=1S/C19H17N3O4S/c1-10(23)20-12-5-2-4-11(8-12)19(25)26-9-15-21-17(24)16-13-6-3-7-14(13)27-18(16)22-15/h2,4-5,8H,3,6-7,9H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyMEIXERPUWLQXDD-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.79
Rot. Bonds4

About (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate

(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate (PubChem CID 7506779) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate
PubChem CID7506779
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIInChI=1S/C19H17N3O4S/c1-10(23)20-12-5-2-4-11(8-12)19(25)26-9-15-21-17(24)16-13-6-3-7-14(13)27-18(16)22-15/h2,4-5,8H,3,6-7,9H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyMEIXERPUWLQXDD-UHFFFAOYSA-N
XLogP2.79
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
CID 7534751
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 8025609
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-iodobenzoate
CID 2410370
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4,5-trimethoxybenzoate
CID 8025635
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3492795
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7506980
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11907662
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7504325
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7506758
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate
CID 7534618
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7506895

Frequently Asked Questions

What is the IUPAC name of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate?
The IUPAC name of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate (CID 7506779) is (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate.
What is the SMILES notation for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate?
The canonical SMILES for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1.
What is the InChIKey of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate?
The InChIKey is MEIXERPUWLQXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-10(23)20-12-5-2-4-11(8-12)19(25)26-9-15-21-17(24)16-13-6-3-7-14(13)27-18(16)22-15/h2,4-5,8H,3,6-7,9H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate?
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate has a molecular weight of 383.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate is sourced from PubChem (CID 7506779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).