(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

C16H13N5O2S2 — CID 7119209

IUPAC(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
SMILESCCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)[C@@H]3c1cccs1
InChIInChI=1S/C16H13N5O2S2/c1-2-19-16-21-14-12(25-16)11-10(15(22)20-14)9(8-4-3-5-24-8)7(6-17)13(18)23-11/h3-5,9H,2,18H2,1H3,(H2,19,20,21,22)/t9-/m1/s1
InChIKeyXZDGYXFIILKSEW-SECBINFHSA-N
MW371.45 g/mol
LogP2.70
Rot. Bonds3

About (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile (PubChem CID 7119209) has the molecular formula C16H13N5O2S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile.

Molecular Properties

Compound Name(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
PubChem CID7119209
Molecular FormulaC16H13N5O2S2
Molecular Weight371.45 g/mol
Exact Mass371.05
IUPAC Name(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
SMILESCCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)[C@@H]3c1cccs1
InChIInChI=1S/C16H13N5O2S2/c1-2-19-16-21-14-12(25-16)11-10(15(22)20-14)9(8-4-3-5-24-8)7(6-17)13(18)23-11/h3-5,9H,2,18H2,1H3,(H2,19,20,21,22)/t9-/m1/s1
InChIKeyXZDGYXFIILKSEW-SECBINFHSA-N
XLogP2.70
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile with MolForge

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Related Compounds

12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 5018143
tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide
CID 163331275
(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 1005756
12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 16766844
(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 26415370
6-amino-3-ethyl-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3141758
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
2-amino-5-oxo-6-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4871562
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 968497
(10S)-8-amino-2-oxo-10-thiophen-2-yl-10H-pyrano[2,3-f]chromene-9-carbonitrile
CID 40569432
3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162787983

Frequently Asked Questions

What is the IUPAC name of (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The IUPAC name of (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile (CID 7119209) is (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile.
What is the SMILES notation for (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The canonical SMILES for (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile is CCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)[C@@H]3c1cccs1.
What is the InChIKey of (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The InChIKey is XZDGYXFIILKSEW-SECBINFHSA-N. The full InChI is InChI=1S/C16H13N5O2S2/c1-2-19-16-21-14-12(25-16)11-10(15(22)20-14)9(8-4-3-5-24-8)7(6-17)13(18)23-11/h3-5,9H,2,18H2,1H3,(H2,19,20,21,22)/t9-/m1/s1.
What are the key properties of (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile has a molecular weight of 371.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile is sourced from PubChem (CID 7119209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).