CID 157357915

C37H46B104BrN7O2S3 — CID 157357915

IUPAC—
SMILESC.CN(C)c1ccc(Br)c2sc3c(=O)n(C4CCCCC4)cnc3c12.CN(C)c1cccc2sc3c(=O)n(C4CCCCC4)cnc3c12.[B]=NS.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H20BrN3OS.C18H21N3OS.CH4.B103.BHNS/c1-21(2)13-9-8-12(19)16-14(13)15-17(24-16)18(23)22(10-20-15)11-6-4-3-5-7-11;1-20(2)13-9-6-10-14-15(13)16-17(23-14)18(22)21(11-19-16)12-7-4-3-5-8-12;;1-53-79(52)92(78(50)51)99(93(80(54(2)3)55(4)5)81(56(6)7)57(8)9)102(98(90(74(42)43)75(44)45)91(76(46)47)77(48)49)103(100(94(82(58(10)11)59(12)13)83(60(14)15)61(16)17)95(84(62(18)19)63(20)21)85(64(22)23)65(24)25)101(96(86(66(26)27)67(28)29)87(68(30)31)69(32)33)97(88(70(34)35)71(36)37)89(72(38)39)73(40)41;1-2-3/h8-11H,3-7H2,1-2H3;6,9-12H,3-5,7-8H2,1-2H3;1H4;;3H
InChIKeyNJFACARTHHSXKH-UHFFFAOYSA-N
MW1921.37 g/mol
LogP-29.28
Rot. Bonds54

About CID 157357915

CID 157357915 (PubChem CID 157357915) has the molecular formula C37H46B104BrN7O2S3 and a molecular weight of 1921.37 g/mol.

Molecular Properties

Compound NameCID 157357915
PubChem CID157357915
Molecular FormulaC37H46B104BrN7O2S3
Molecular Weight1921.37 g/mol
Exact Mass1940.17
IUPAC Name—
SMILESC.CN(C)c1ccc(Br)c2sc3c(=O)n(C4CCCCC4)cnc3c12.CN(C)c1cccc2sc3c(=O)n(C4CCCCC4)cnc3c12.[B]=NS.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H20BrN3OS.C18H21N3OS.CH4.B103.BHNS/c1-21(2)13-9-8-12(19)16-14(13)15-17(24-16)18(23)22(10-20-15)11-6-4-3-5-7-11;1-20(2)13-9-6-10-14-15(13)16-17(23-14)18(22)21(11-19-16)12-7-4-3-5-8-12;;1-53-79(52)92(78(50)51)99(93(80(54(2)3)55(4)5)81(56(6)7)57(8)9)102(98(90(74(42)43)75(44)45)91(76(46)47)77(48)49)103(100(94(82(58(10)11)59(12)13)83(60(14)15)61(16)17)95(84(62(18)19)63(20)21)85(64(22)23)65(24)25)101(96(86(66(26)27)67(28)29)87(68(30)31)69(32)33)97(88(70(34)35)71(36)37)89(72(38)39)73(40)41;1-2-3/h8-11H,3-7H2,1-2H3;6,9-12H,3-5,7-8H2,1-2H3;1H4;;3H
InChIKeyNJFACARTHHSXKH-UHFFFAOYSA-N
XLogP-29.28
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds54
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001921.37
LogP ≤ 5-29.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 70868928
5-cycloheptyl-13-pyrrol-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160527
13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160268
3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 143487549
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251
11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine
CID 161056899
3-cyclohexyl-6-methyl-4-oxothieno[3,2-d]pyrimidine-7-carbaldehyde;methanamine
CID 177194887
13-(dimethylamino)-5-(4-methylcyclohexyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11493585
12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143431624
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide
CID 50773482
5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
CID 160589357
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780

Frequently Asked Questions

What is the IUPAC name of CID 157357915?
The IUPAC name of CID 157357915 (CID 157357915) is not available.
What is the SMILES notation for CID 157357915?
The canonical SMILES for CID 157357915 is C.CN(C)c1ccc(Br)c2sc3c(=O)n(C4CCCCC4)cnc3c12.CN(C)c1cccc2sc3c(=O)n(C4CCCCC4)cnc3c12.[B]=NS.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 157357915?
The InChIKey is NJFACARTHHSXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3OS.C18H21N3OS.CH4.B103.BHNS/c1-21(2)13-9-8-12(19)16-14(13)15-17(24-16)18(23)22(10-20-15)11-6-4-3-5-7-11;1-20(2)13-9-6-10-14-15(13)16-17(23-14)18(22)21(11-19-16)12-7-4-3-5-8-12;;1-53-79(52)92(78(50)51)99(93(80(54(2)3)55(4)5)81(56(6)7)57(8)9)102(98(90(74(42)43)75(44)45)91(76(46)47)77(48)49)103(100(94(82(58(10)11)59(12)13)83(60(14)15)61(16)17)95(84(62(18)19)63(20)21)85(64(22)23)65(24)25)101(96(86(66(26)27)67(28)29)87(68(30)31)69(32)33)97(88(70(34)35)71(36)37)89(72(38)39)73(40)41;1-2-3/h8-11H,3-7H2,1-2H3;6,9-12H,3-5,7-8H2,1-2H3;1H4;;3H.
What are the key properties of CID 157357915?
CID 157357915 has a molecular weight of 1921.37 g/mol, XLogP of -29.28, 54 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157357915 is sourced from PubChem (CID 157357915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).