ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate

C24H35N5O6S — CID 144727349

IUPACethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
SMILESC=C(C)C(=O)NCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1.CC
InChIInChI=1S/C22H29N5O6S.C2H6/c1-15(2)21(32)24-10-6-9-23-17(28)11-25-18(29)12-26-19(30)13-27-20(31)14-34-22(33)16-7-4-3-5-8-16;1-2/h3-5,7-8H,1,6,9-14H2,2H3,(H,23,28)(H,24,32)(H,25,29)(H,26,30)(H,27,31);1-2H3
InChIKeySBBFHYDMCUXQQC-UHFFFAOYSA-N
MW521.64 g/mol
LogP0.13
Rot. Bonds14

About ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate

ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate (PubChem CID 144727349) has the molecular formula C24H35N5O6S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound Nameethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
PubChem CID144727349
Molecular FormulaC24H35N5O6S
Molecular Weight521.64 g/mol
Exact Mass521.23
IUPAC Nameethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
SMILESC=C(C)C(=O)NCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1.CC
InChIInChI=1S/C22H29N5O6S.C2H6/c1-15(2)21(32)24-10-6-9-23-17(28)11-25-18(29)12-26-19(30)13-27-20(31)14-34-22(33)16-7-4-3-5-8-16;1-2/h3-5,7-8H,1,6,9-14H2,2H3,(H,23,28)(H,24,32)(H,25,29)(H,26,30)(H,27,31);1-2H3
InChIKeySBBFHYDMCUXQQC-UHFFFAOYSA-N
XLogP0.13
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate with MolForge

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Related Compounds

S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 90452282
sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 88657381
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate
CID 59294796
2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate
CID 142475836
S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
CID 58608910
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
CID 11645714
N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide
CID 141452779
N-[3-(benzenesulfonamido)propyl]-2-methylprop-2-enamide
CID 91692817
N-[2-[3-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119432544
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175

Frequently Asked Questions

What is the IUPAC name of ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate?
The IUPAC name of ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate (CID 144727349) is ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate is C=C(C)C(=O)NCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1.CC.
What is the InChIKey of ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate?
The InChIKey is SBBFHYDMCUXQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S.C2H6/c1-15(2)21(32)24-10-6-9-23-17(28)11-25-18(29)12-26-19(30)13-27-20(31)14-34-22(33)16-7-4-3-5-8-16;1-2/h3-5,7-8H,1,6,9-14H2,2H3,(H,23,28)(H,24,32)(H,25,29)(H,26,30)(H,27,31);1-2H3.
What are the key properties of ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate?
ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate has a molecular weight of 521.64 g/mol, XLogP of 0.13, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 144727349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).