2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide

C16H13N3OS2 — CID 39159321

IUPAC2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide
SMILESNC(=S)Cn1cnc2sc3c(c2c1=O)-c1ccccc1CC3
InChIInChI=1S/C16H13N3OS2/c17-12(21)7-19-8-18-15-14(16(19)20)13-10-4-2-1-3-9(10)5-6-11(13)22-15/h1-4,8H,5-7H2,(H2,17,21)
InChIKeyYPPUGOFELCKUBO-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.51
Rot. Bonds2

About 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide

2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide (PubChem CID 39159321) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide.

Molecular Properties

Compound Name2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide
PubChem CID39159321
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide
SMILESNC(=S)Cn1cnc2sc3c(c2c1=O)-c1ccccc1CC3
InChIInChI=1S/C16H13N3OS2/c17-12(21)7-19-8-18-15-14(16(19)20)13-10-4-2-1-3-9(10)5-6-11(13)22-15/h1-4,8H,5-7H2,(H2,17,21)
InChIKeyYPPUGOFELCKUBO-UHFFFAOYSA-N
XLogP2.51
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide with MolForge

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Related Compounds

3-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)propanenitrile
CID 39159324
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 82032206
2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
CID 39159325
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
CID 82025554
3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629422
11-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8004582
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8001944
2-[[2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxamide
CID 27264548
ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one
CID 145086489
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819

Frequently Asked Questions

What is the IUPAC name of 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide?
The IUPAC name of 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide (CID 39159321) is 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide.
What is the SMILES notation for 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide?
The canonical SMILES for 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide is NC(=S)Cn1cnc2sc3c(c2c1=O)-c1ccccc1CC3.
What is the InChIKey of 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide?
The InChIKey is YPPUGOFELCKUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c17-12(21)7-19-8-18-15-14(16(19)20)13-10-4-2-1-3-9(10)5-6-11(13)22-15/h1-4,8H,5-7H2,(H2,17,21).
What are the key properties of 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide?
2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide has a molecular weight of 327.43 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)ethanethioamide is sourced from PubChem (CID 39159321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).