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

C17H13N3OS — CID 39159324

IUPAC3-(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
SMILESN#CCCn1cnc2sc3c(c2c1=O)-c1ccccc1CC3
InChIInChI=1S/C17H13N3OS/c18-8-3-9-20-10-19-16-15(17(20)21)14-12-5-2-1-4-11(12)6-7-13(14)22-16/h1-2,4-5,10H,3,6-7,9H2
InChIKeyIPUWTAZSYNVRCN-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.14
Rot. Bonds2

About 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

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 (PubChem CID 39159324) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID39159324
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name3-(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
SMILESN#CCCn1cnc2sc3c(c2c1=O)-c1ccccc1CC3
InChIInChI=1S/C17H13N3OS/c18-8-3-9-20-10-19-16-15(17(20)21)14-12-5-2-1-4-11(12)6-7-13(14)22-16/h1-2,4-5,10H,3,6-7,9H2
InChIKeyIPUWTAZSYNVRCN-UHFFFAOYSA-N
XLogP3.14
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
CID 39159035
4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 78881863
3-(2-cyanoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39159078
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
4-(2-chloroethyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 69071001
4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
CID 30762324
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
7-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
2-(15-methyl-14,16-dioxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17)-pentaen-13-yl)acetamide
CID 53369756
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 30833565
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCCn1cnc2sc3c(c2c1=O)-c1ccccc1CC3.
What is the InChIKey of 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?
The InChIKey is IPUWTAZSYNVRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c18-8-3-9-20-10-19-16-15(17(20)21)14-12-5-2-1-4-11(12)6-7-13(14)22-16/h1-2,4-5,10H,3,6-7,9H2.
What are the key properties of 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?
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 has a molecular weight of 307.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39159324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).