CID 158257998

C144H159K2N19O18P2S4 — CID 158257998

IUPAC—
SMILESC.C.C.C.CNCc1cc(NS(C)(=O)=O)ccc1Cc1ccc2[nH]ccc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C#N)cc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C(N)=O)cc2c1.COC(=O)c1cc(N)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(NS(C)(=O)=O)ccc1Cc1ccc2[nH]ccc2c1.CS(=O)(=O)Nc1ccc(Cc2ccc3[nH]ccc3c2)c(C=O)c1.CS(=O)(=O)Nc1ccc(Cc2ccc3[nH]ccc3c2)c(CO)c1.N#Cc1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.O=O.PP.[2H][2H].[K][K]
InChIInChI=1S/C18H21N3O2S.C18H19N3O.C18H17N3.C18H18N2O4S.C17H18N2O3S.C17H16N2O3S.C17H16N2O2.C17H12N2O.4CH4.2K.O2.H4P2.H2/c1-19-12-16-11-17(21-24(2,22)23)5-4-14(16)9-13-3-6-18-15(10-13)7-8-20-18;1-20-11-14-5-3-2-4-13(14)8-12-6-7-16-15(9-12)10-17(21-16)18(19)22;1-20-12-15-5-3-2-4-14(15)8-13-6-7-18-16(9-13)10-17(11-19)21-18;1-24-18(21)16-11-15(20-25(2,22)23)5-4-13(16)9-12-3-6-17-14(10-12)7-8-19-17;2*1-23(21,22)19-16-4-3-13(15(10-16)11-20)8-12-2-5-17-14(9-12)6-7-18-17;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16;18-10-16-9-15-8-12(5-6-17(15)19-16)7-13-3-1-2-4-14(13)11-20;;;;;;;2*1-2;/h3-8,10-11,19-21H,9,12H2,1-2H3;2-7,9-10,20-21H,8,11H2,1H3,(H2,19,22);2-7,9-10,20-21H,8,12H2,1H3;3-8,10-11,19-20H,9H2,1-2H3;2-7,9-10,18-20H,8,11H2,1H3;2-7,9-11,18-19H,8H2,1H3;2-7,9-10,19H,8,18H2,1H3;1-6,8-9,11,19H,7H2;4*1H4;;;;1-2H2;1H/i;;;;;;;;;;;;;;;;1+1D
InChIKeyGHNDIEFUBWHWQX-UJFHPZFFSA-N
MW2714.40 g/mol
LogP26.58
Rot. Bonds36

About CID 158257998

CID 158257998 (PubChem CID 158257998) has the molecular formula C144H159K2N19O18P2S4 and a molecular weight of 2714.40 g/mol.

Molecular Properties

Compound NameCID 158257998
PubChem CID158257998
Molecular FormulaC144H159K2N19O18P2S4
Molecular Weight2714.40 g/mol
Exact Mass2711.99
IUPAC Name—
SMILESC.C.C.C.CNCc1cc(NS(C)(=O)=O)ccc1Cc1ccc2[nH]ccc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C#N)cc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C(N)=O)cc2c1.COC(=O)c1cc(N)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(NS(C)(=O)=O)ccc1Cc1ccc2[nH]ccc2c1.CS(=O)(=O)Nc1ccc(Cc2ccc3[nH]ccc3c2)c(C=O)c1.CS(=O)(=O)Nc1ccc(Cc2ccc3[nH]ccc3c2)c(CO)c1.N#Cc1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.O=O.PP.[2H][2H].[K][K]
InChIInChI=1S/C18H21N3O2S.C18H19N3O.C18H17N3.C18H18N2O4S.C17H18N2O3S.C17H16N2O3S.C17H16N2O2.C17H12N2O.4CH4.2K.O2.H4P2.H2/c1-19-12-16-11-17(21-24(2,22)23)5-4-14(16)9-13-3-6-18-15(10-13)7-8-20-18;1-20-11-14-5-3-2-4-13(14)8-12-6-7-16-15(9-12)10-17(21-16)18(19)22;1-20-12-15-5-3-2-4-14(15)8-13-6-7-18-16(9-13)10-17(11-19)21-18;1-24-18(21)16-11-15(20-25(2,22)23)5-4-13(16)9-12-3-6-17-14(10-12)7-8-19-17;2*1-23(21,22)19-16-4-3-13(15(10-16)11-20)8-12-2-5-17-14(9-12)6-7-18-17;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16;18-10-16-9-15-8-12(5-6-17(15)19-16)7-13-3-1-2-4-14(13)11-20;;;;;;;2*1-2;/h3-8,10-11,19-21H,9,12H2,1-2H3;2-7,9-10,20-21H,8,11H2,1H3,(H2,19,22);2-7,9-10,20-21H,8,12H2,1H3;3-8,10-11,19-20H,9H2,1-2H3;2-7,9-10,18-20H,8,11H2,1H3;2-7,9-11,18-19H,8H2,1H3;2-7,9-10,19H,8,18H2,1H3;1-6,8-9,11,19H,7H2;4*1H4;;;;1-2H2;1H/i;;;;;;;;;;;;;;;;1+1D
InChIKeyGHNDIEFUBWHWQX-UJFHPZFFSA-N
XLogP26.58
TPSA604.89 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002714.40
LogP ≤ 526.58
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158257998?
The IUPAC name of CID 158257998 (CID 158257998) is not available.
What is the SMILES notation for CID 158257998?
The canonical SMILES for CID 158257998 is C.C.C.C.CNCc1cc(NS(C)(=O)=O)ccc1Cc1ccc2[nH]ccc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C#N)cc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C(N)=O)cc2c1.COC(=O)c1cc(N)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(NS(C)(=O)=O)ccc1Cc1ccc2[nH]ccc2c1.CS(=O)(=O)Nc1ccc(Cc2ccc3[nH]ccc3c2)c(C=O)c1.CS(=O)(=O)Nc1ccc(Cc2ccc3[nH]ccc3c2)c(CO)c1.N#Cc1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.O=O.PP.[2H][2H].[K][K].
What is the InChIKey of CID 158257998?
The InChIKey is GHNDIEFUBWHWQX-UJFHPZFFSA-N. The full InChI is InChI=1S/C18H21N3O2S.C18H19N3O.C18H17N3.C18H18N2O4S.C17H18N2O3S.C17H16N2O3S.C17H16N2O2.C17H12N2O.4CH4.2K.O2.H4P2.H2/c1-19-12-16-11-17(21-24(2,22)23)5-4-14(16)9-13-3-6-18-15(10-13)7-8-20-18;1-20-11-14-5-3-2-4-13(14)8-12-6-7-16-15(9-12)10-17(21-16)18(19)22;1-20-12-15-5-3-2-4-14(15)8-13-6-7-18-16(9-13)10-17(11-19)21-18;1-24-18(21)16-11-15(20-25(2,22)23)5-4-13(16)9-12-3-6-17-14(10-12)7-8-19-17;2*1-23(21,22)19-16-4-3-13(15(10-16)11-20)8-12-2-5-17-14(9-12)6-7-18-17;1-21-17(20)15-10-14(18)4-3-12(15)8-11-2-5-16-13(9-11)6-7-19-16;18-10-16-9-15-8-12(5-6-17(15)19-16)7-13-3-1-2-4-14(13)11-20;;;;;;;2*1-2;/h3-8,10-11,19-21H,9,12H2,1-2H3;2-7,9-10,20-21H,8,11H2,1H3,(H2,19,22);2-7,9-10,20-21H,8,12H2,1H3;3-8,10-11,19-20H,9H2,1-2H3;2-7,9-10,18-20H,8,11H2,1H3;2-7,9-11,18-19H,8H2,1H3;2-7,9-10,19H,8,18H2,1H3;1-6,8-9,11,19H,7H2;4*1H4;;;;1-2H2;1H/i;;;;;;;;;;;;;;;;1+1D.
What are the key properties of CID 158257998?
CID 158257998 has a molecular weight of 2714.40 g/mol, XLogP of 26.58, 36 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158257998 is sourced from PubChem (CID 158257998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).