methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

C17H17NO4S — CID 86604643

IUPACmethyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(C)cs1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4S/c1-12-8-14(23-11-12)9-15(16(19)21-2)18-17(20)22-10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,20)/b15-9-
InChIKeyKCNDBVJUEIHYKG-DHDCSXOGSA-N
MW331.39 g/mol
LogP3.50
Rot. Bonds5

About methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 86604643) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID86604643
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(C)cs1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4S/c1-12-8-14(23-11-12)9-15(16(19)21-2)18-17(20)22-10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,20)/b15-9-
InChIKeyKCNDBVJUEIHYKG-DHDCSXOGSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate 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

methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
methyl (E)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pent-2-enoate
CID 102292600
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
CID 44783243
methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 10762012
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
CID 10951677
methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 68703532
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 86604643) is methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)/C(=C/c1cc(C)cs1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is KCNDBVJUEIHYKG-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-8-14(23-11-12)9-15(16(19)21-2)18-17(20)22-10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,20)/b15-9-.
What are the key properties of methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 331.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 86604643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).