(7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile

C13H10N4O2S2 — CID 57149708

IUPAC(7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile
SMILESN#Cc1sc2sc3c(c2c1N)NC(=O)[C@H]1CCCN1C3=O
InChIInChI=1S/C13H10N4O2S2/c14-4-6-8(15)7-9-10(21-13(7)20-6)12(19)17-3-1-2-5(17)11(18)16-9/h5H,1-3,15H2,(H,16,18)/t5-/m1/s1
InChIKeyQBLNQWIKQCLXIY-RXMQYKEDSA-N
MW318.38 g/mol
LogP1.97
Rot. Bonds

About (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile

(7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile (PubChem CID 57149708) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile.

Molecular Properties

Compound Name(7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile
PubChem CID57149708
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Name(7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile
SMILESN#Cc1sc2sc3c(c2c1N)NC(=O)[C@H]1CCCN1C3=O
InChIInChI=1S/C13H10N4O2S2/c14-4-6-8(15)7-9-10(21-13(7)20-6)12(19)17-3-1-2-5(17)11(18)16-9/h5H,1-3,15H2,(H,16,18)/t5-/m1/s1
InChIKeyQBLNQWIKQCLXIY-RXMQYKEDSA-N
XLogP1.97
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile with MolForge

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Related Compounds

(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26433456
(7S)-14-methyl-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26415405
3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 143039857
6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione
CID 71834939
(10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide
CID 57149665
(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one
CID 10090147
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
CID 10399862
1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane
CID 143528648
(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 101368903
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251

Frequently Asked Questions

What is the IUPAC name of (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile?
The IUPAC name of (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile (CID 57149708) is (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile.
What is the SMILES notation for (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile?
The canonical SMILES for (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile is N#Cc1sc2sc3c(c2c1N)NC(=O)[C@H]1CCCN1C3=O.
What is the InChIKey of (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile?
The InChIKey is QBLNQWIKQCLXIY-RXMQYKEDSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c14-4-6-8(15)7-9-10(21-13(7)20-6)12(19)17-3-1-2-5(17)11(18)16-9/h5H,1-3,15H2,(H,16,18)/t5-/m1/s1.
What are the key properties of (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile?
(7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile is sourced from PubChem (CID 57149708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).