2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

C22H13ClF2N6O2S — CID 170270112

IUPAC2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1Cc2nnc(n2C)-c2cc(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)c2O1
InChIInChI=1S/C22H13ClF2N6O2S/c1-3-15(32)31-8-14-28-29-22(30(14)2)10-6-13(25)17(18(23)19(10)33-31)9-4-5-12(24)20-16(9)11(7-26)21(27)34-20/h3-6H,1,8,27H2,2H3
InChIKeyZLEKESXGXFGUIX-UHFFFAOYSA-N
MW498.90 g/mol
LogP4.57
Rot. Bonds2

About 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170270112) has the molecular formula C22H13ClF2N6O2S and a molecular weight of 498.90 g/mol. Its IUPAC name is 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID170270112
Molecular FormulaC22H13ClF2N6O2S
Molecular Weight498.90 g/mol
Exact Mass498.05
IUPAC Name2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1Cc2nnc(n2C)-c2cc(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)c2O1
InChIInChI=1S/C22H13ClF2N6O2S/c1-3-15(32)31-8-14-28-29-22(30(14)2)10-6-13(25)17(18(23)19(10)33-31)9-4-5-12(24)20-16(9)11(7-26)21(27)34-20/h3-6H,1,8,27H2,2H3
InChIKeyZLEKESXGXFGUIX-UHFFFAOYSA-N
XLogP4.57
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170260673
2-amino-7-fluoro-4-(16-fluoro-2-oxo-6-prop-2-enoyl-3,6,11,12,13-pentazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl)-1-benzothiophene-3-carbonitrile
CID 170258752
2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274385
tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate
CID 170269558
2-amino-4-[(8R)-13,16-difluoro-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170260996
N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide
CID 176946587
2-amino-7-fluoro-4-[(8S)-16-fluoro-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170258276
2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176946890
N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide
CID 176946523
2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
CID 166531742
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170594069
2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169182373

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170270112) is 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1Cc2nnc(n2C)-c2cc(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)c2O1.
What is the InChIKey of 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is ZLEKESXGXFGUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N6O2S/c1-3-15(32)31-8-14-28-29-22(30(14)2)10-6-13(25)17(18(23)19(10)33-31)9-4-5-12(24)20-16(9)11(7-26)21(27)34-20/h3-6H,1,8,27H2,2H3.
What are the key properties of 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 498.90 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170270112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).