tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate

C36H45ClN4O8S2 — CID 157328097

IUPACtert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)Cl.CCOC(=O)Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4S.C15H18N2O2S.C3H5ClO2/c1-5-23-16(21)20-14-11-12(15-7-6-10-25-15)8-9-13(14)19-17(22)24-18(2,3)4;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-2-6-3(4)5/h6-11H,5H2,1-4H3,(H,19,22)(H,20,21);4-9H,16H2,1-3H3,(H,17,18);2H2,1H3
InChIKeyBEYRBSRGHRTUOK-UHFFFAOYSA-N
MW761.36 g/mol
LogP11.06
Rot. Bonds7

About tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate

tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate (PubChem CID 157328097) has the molecular formula C36H45ClN4O8S2 and a molecular weight of 761.36 g/mol. Its IUPAC name is tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
PubChem CID157328097
Molecular FormulaC36H45ClN4O8S2
Molecular Weight761.36 g/mol
Exact Mass760.24
IUPAC Nametert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)Cl.CCOC(=O)Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4S.C15H18N2O2S.C3H5ClO2/c1-5-23-16(21)20-14-11-12(15-7-6-10-25-15)8-9-13(14)19-17(22)24-18(2,3)4;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-2-6-3(4)5/h6-11H,5H2,1-4H3,(H,19,22)(H,20,21);4-9H,16H2,1-3H3,(H,17,18);2H2,1H3
InChIKeyBEYRBSRGHRTUOK-UHFFFAOYSA-N
XLogP11.06
TPSA167.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.36
LogP ≤ 511.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
tert-butyl N-[2-amino-4-(5-methylthiophen-2-yl)phenyl]carbamate
CID 66619507
3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 160993478
ethyl N-[2-amino-6-[(4-thiophen-2-ylphenyl)methylamino]-3-pyridinyl]carbamate
CID 137420884
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
CID 168792123
N-(2-amino-5-thiophen-2-ylphenyl)-5-(2-methoxyethoxy)pyridine-2-carboxamide;tert-butyl N-[2-[[5-(2-methoxyethoxy)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;5-(2-methoxyethoxy)pyridine-2-carboxylic acid;methyl 5-hydroxypyridine-2-carboxylate;methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 160944049
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 118701005
tert-butyl N-[2-[[5-(methylsulfonimidoyl)-1-benzofuran-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 168792685
tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate
CID 123733676
2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid
CID 163594465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate?
The IUPAC name of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate (CID 157328097) is tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate.
What is the SMILES notation for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate?
The canonical SMILES for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)Cl.CCOC(=O)Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate?
The InChIKey is BEYRBSRGHRTUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.C15H18N2O2S.C3H5ClO2/c1-5-23-16(21)20-14-11-12(15-7-6-10-25-15)8-9-13(14)19-17(22)24-18(2,3)4;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-2-6-3(4)5/h6-11H,5H2,1-4H3,(H,19,22)(H,20,21);4-9H,16H2,1-3H3,(H,17,18);2H2,1H3.
What are the key properties of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate?
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate has a molecular weight of 761.36 g/mol, XLogP of 11.06, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate is sourced from PubChem (CID 157328097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).