tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate

C21H28N2O5S — CID 58219009

IUPACtert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C21H28N2O5S/c1-20(2,3)28-19(26)23-11-13-29-12-10-22-18(25)16-14-17(24)21(4,27-16)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyTWVMITQRRSZJTL-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.76
Rot. Bonds8

About tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate (PubChem CID 58219009) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate
PubChem CID58219009
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nametert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C21H28N2O5S/c1-20(2,3)28-19(26)23-11-13-29-12-10-22-18(25)16-14-17(24)21(4,27-16)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyTWVMITQRRSZJTL-UHFFFAOYSA-N
XLogP2.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-oxo-N-(2-sulfanylethyl)isochromene-3-carboxamide
CID 177680023
N-(2-(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenamidoethyl)-5-methyl-4-oxo-5-phenyl-4,5-dihydrofuran-2-carboxamide
CID 51348449
N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348450
N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348452
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348599
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348600
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348747
N-(2-aminoethyl)-5-methyl-4-oxo-5-phenyl-4,5-dihydrofuran-2-carboxamide
CID 58219004
methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate
CID 58219005
methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
CID 58219006
tert-butyl N-[3-hydroxy-5-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]pentyl]carbamate
CID 58219007
N-[2-(2-aminoethoxy)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 58219008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate (CID 58219009) is tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate?
The InChIKey is TWVMITQRRSZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-20(2,3)28-19(26)23-11-13-29-12-10-22-18(25)16-14-17(24)21(4,27-16)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate has a molecular weight of 420.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]ethylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 58219009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).