12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one

C17H13NOS2 — CID 14666683

IUPAC12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
SMILESO=c1c(-c2ccccc2)ccc2n1CCSc1ccsc1-2
InChIInChI=1S/C17H13NOS2/c19-17-13(12-4-2-1-3-5-12)6-7-14-16-15(8-10-21-16)20-11-9-18(14)17/h1-8,10H,9,11H2
InChIKeyWTPKLRPFMZLBEN-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.35
Rot. Bonds1

About 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one

12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one (PubChem CID 14666683) has the molecular formula C17H13NOS2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one.

Molecular Properties

Compound Name12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
PubChem CID14666683
Molecular FormulaC17H13NOS2
Molecular Weight311.43 g/mol
Exact Mass311.04
IUPAC Name12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
SMILESO=c1c(-c2ccccc2)ccc2n1CCSc1ccsc1-2
InChIInChI=1S/C17H13NOS2/c19-17-13(12-4-2-1-3-5-12)6-7-14-16-15(8-10-21-16)20-11-9-18(14)17/h1-8,10H,9,11H2
InChIKeyWTPKLRPFMZLBEN-UHFFFAOYSA-N
XLogP4.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Thiophene-2-carboxamide, N-benzyl-N-tert-butyl-
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4-benzyl-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
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4-(4-methylbenzyl)-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1487600
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CID 1488894
N-[(Z)-1-(Azepane-1-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 1924898
(4-Benzyl-1,4-diazepan-1-yl)-thiophen-2-ylmethanone
CID 60368755
4-(3-fluorobenzyl)-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
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4-(4-fluorobenzyl)-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 4594459
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(3-methylthiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The IUPAC name of 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one (CID 14666683) is 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one.
What is the SMILES notation for 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The canonical SMILES for 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one is O=c1c(-c2ccccc2)ccc2n1CCSc1ccsc1-2.
What is the InChIKey of 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The InChIKey is WTPKLRPFMZLBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS2/c19-17-13(12-4-2-1-3-5-12)6-7-14-16-15(8-10-21-16)20-11-9-18(14)17/h1-8,10H,9,11H2.
What are the key properties of 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one has a molecular weight of 311.43 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one is sourced from PubChem (CID 14666683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).