tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane

C37H64N4O7S2Sn — CID 158891194

IUPACtert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)Nc1cscc1NC(=O)OC(C)(C)C.CCCC[Sn](CCCC)(CCCC)c1scc2c1[nH]c(=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4S.C10H11N2O3S.3C4H9.CH4.Sn/c1-13(2,3)19-11(17)15-9-7-21-8-10(9)16-12(18)20-14(4,5)6;1-10(2,3)15-9(14)12-7-5-16-4-6(7)11-8(12)13;3*1-3-4-2;;/h7-8H,1-6H3,(H,15,17)(H,16,18);5H,1-3H3,(H,11,13);3*1,3-4H2,2H3;1H4;
InChIKeyJEGILPPUXFLNAQ-UHFFFAOYSA-N
MW859.78 g/mol
LogP11.31
Rot. Bonds12

About tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane

tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane (PubChem CID 158891194) has the molecular formula C37H64N4O7S2Sn and a molecular weight of 859.78 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane
PubChem CID158891194
Molecular FormulaC37H64N4O7S2Sn
Molecular Weight859.78 g/mol
Exact Mass860.32
IUPAC Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)Nc1cscc1NC(=O)OC(C)(C)C.CCCC[Sn](CCCC)(CCCC)c1scc2c1[nH]c(=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4S.C10H11N2O3S.3C4H9.CH4.Sn/c1-13(2,3)19-11(17)15-9-7-21-8-10(9)16-12(18)20-14(4,5)6;1-10(2,3)15-9(14)12-7-5-16-4-6(7)11-8(12)13;3*1-3-4-2;;/h7-8H,1-6H3,(H,15,17)(H,16,18);5H,1-3H3,(H,11,13);3*1,3-4H2,2H3;1H4;
InChIKeyJEGILPPUXFLNAQ-UHFFFAOYSA-N
XLogP11.31
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.78
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)
CID 157068588
tert-butyl 6-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate
CID 67236945
tert-butyl N-(4-aminothiophen-3-yl)carbamate;ethane
CID 123652484
tert-butyl N-(4-aminothiophen-3-yl)carbamate
CID 11063797
tert-butyl N-(4-butan-2-ylthiophen-3-yl)carbamate
CID 114749404
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
tert-butyl N-(2,6-dimethoxy-4-tributylstannyl-3-pyridinyl)carbamate
CID 10437362
tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate
CID 20817956
tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208093
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-(5-hexylthiophen-3-yl)carbamate
CID 114749403
tert-butyl N-(7-oxo-6H-pyrazolo[1,5-c]pyrimidin-3-yl)carbamate
CID 171775901

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane?
The IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane (CID 158891194) is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane.
What is the SMILES notation for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane?
The canonical SMILES for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane is C.CC(C)(C)OC(=O)Nc1cscc1NC(=O)OC(C)(C)C.CCCC[Sn](CCCC)(CCCC)c1scc2c1[nH]c(=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane?
The InChIKey is JEGILPPUXFLNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S.C10H11N2O3S.3C4H9.CH4.Sn/c1-13(2,3)19-11(17)15-9-7-21-8-10(9)16-12(18)20-14(4,5)6;1-10(2,3)15-9(14)12-7-5-16-4-6(7)11-8(12)13;3*1-3-4-2;;/h7-8H,1-6H3,(H,15,17)(H,16,18);5H,1-3H3,(H,11,13);3*1,3-4H2,2H3;1H4;.
What are the key properties of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane?
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane has a molecular weight of 859.78 g/mol, XLogP of 11.31, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane is sourced from PubChem (CID 158891194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).