benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate

C19H21NO4S — CID 11439796

IUPACbenzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)(C)OC(=O)N/C(=C\c1cccs1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-19(2,3)24-18(22)20-16(12-15-10-7-11-25-15)17(21)23-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3,(H,20,22)/b16-12-
InChIKeyHKCQMQQGVCTUPP-VBKFSLOCSA-N
MW359.45 g/mol
LogP4.36
Rot. Bonds5

About benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate

benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate (PubChem CID 11439796) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate
PubChem CID11439796
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namebenzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)(C)OC(=O)N/C(=C\c1cccs1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-19(2,3)24-18(22)20-16(12-15-10-7-11-25-15)17(21)23-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3,(H,20,22)/b16-12-
InChIKeyHKCQMQQGVCTUPP-VBKFSLOCSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177452491
benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177388301
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate
CID 163579292
benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11487479
methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 15528225
benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 101204984
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate
CID 146417008
(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 70270297
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate (CID 11439796) is benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate is CC(C)(C)OC(=O)N/C(=C\c1cccs1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate?
The InChIKey is HKCQMQQGVCTUPP-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-19(2,3)24-18(22)20-16(12-15-10-7-11-25-15)17(21)23-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3,(H,20,22)/b16-12-.
What are the key properties of benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate?
benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate has a molecular weight of 359.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 11439796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).