methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

C28H26ClFN2O7S — CID 177164972

IUPACmethyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1scc(C(=O)c2cc(F)ccc2Cl)c1NC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H26ClFN2O7S/c1-28(2,3)39-27(36)32-23-19(24(33)18-12-17(30)10-11-20(18)29)15-40-22(23)13-21(25(34)37-4)31-26(35)38-14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3,(H,31,35)(H,32,36)/b21-13-
InChIKeyPZWDIYIBNVAYPD-BKUYFWCQSA-N
MW589.04 g/mol
LogP6.56
Rot. Bonds8

About methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 177164972) has the molecular formula C28H26ClFN2O7S and a molecular weight of 589.04 g/mol. Its IUPAC name is methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID177164972
Molecular FormulaC28H26ClFN2O7S
Molecular Weight589.04 g/mol
Exact Mass588.11
IUPAC Namemethyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1scc(C(=O)c2cc(F)ccc2Cl)c1NC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H26ClFN2O7S/c1-28(2,3)39-27(36)32-23-19(24(33)18-12-17(30)10-11-20(18)29)15-40-22(23)13-21(25(34)37-4)31-26(35)38-14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3,(H,31,35)(H,32,36)/b21-13-
InChIKeyPZWDIYIBNVAYPD-BKUYFWCQSA-N
XLogP6.56
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.04
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 177164972) is methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)/C(=C/c1scc(C(=O)c2cc(F)ccc2Cl)c1NC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is PZWDIYIBNVAYPD-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H26ClFN2O7S/c1-28(2,3)39-27(36)32-23-19(24(33)18-12-17(30)10-11-20(18)29)15-40-22(23)13-21(25(34)37-4)31-26(35)38-14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3,(H,31,35)(H,32,36)/b21-13-.
What are the key properties of methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 589.04 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 177164972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).