tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate

C29H35N3O6S2 — CID 168792123

IUPACtert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H35N3O6S2/c1-28(2,3)37-26(34)31-22-15-14-21(24-9-8-16-39-24)17-23(22)30-25(33)20-12-10-19(11-13-20)18-40(7,36)32-27(35)38-29(4,5)6/h8-17H,18H2,1-7H3,(H,30,33)(H,31,34)
InChIKeyQFSIVZLXXKCGKW-UHFFFAOYSA-N
MW585.75 g/mol
LogP7.55
Rot. Bonds6

About tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate (PubChem CID 168792123) has the molecular formula C29H35N3O6S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
PubChem CID168792123
Molecular FormulaC29H35N3O6S2
Molecular Weight585.75 g/mol
Exact Mass585.20
IUPAC Nametert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H35N3O6S2/c1-28(2,3)37-26(34)31-22-15-14-21(24-9-8-16-39-24)17-23(22)30-25(33)20-12-10-19(11-13-20)18-40(7,36)32-27(35)38-29(4,5)6/h8-17H,18H2,1-7H3,(H,30,33)(H,31,34)
InChIKeyQFSIVZLXXKCGKW-UHFFFAOYSA-N
XLogP7.55
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 118701005
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59627341
tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792458
tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 66689381
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
tert-butyl N-[4-(5-acetylthiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792400
tert-butyl N-[2-[[5-(methylsulfonimidoyl)-1-benzofuran-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 168792685
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
CID 157328097
tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 91287939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate (CID 168792123) is tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is QFSIVZLXXKCGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S2/c1-28(2,3)37-26(34)31-22-15-14-21(24-9-8-16-39-24)17-23(22)30-25(33)20-12-10-19(11-13-20)18-40(7,36)32-27(35)38-29(4,5)6/h8-17H,18H2,1-7H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 585.75 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 168792123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).