chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate

C23H17ClN2O5S — CID 163598468

IUPACchloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate
SMILESO=C(NCC(=O)c1ccccc1)/C(=C/c1ccc(C(=O)OCl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C23H17ClN2O5S/c24-31-23(30)20-12-11-17(32-20)13-18(26-21(28)16-9-5-2-6-10-16)22(29)25-14-19(27)15-7-3-1-4-8-15/h1-13H,14H2,(H,25,29)(H,26,28)/b18-13-
InChIKeyGVNIDOUAJSNGEV-AQTBWJFISA-N
MW468.92 g/mol
LogP3.83
Rot. Bonds8

About chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate

chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate (PubChem CID 163598468) has the molecular formula C23H17ClN2O5S and a molecular weight of 468.92 g/mol. Its IUPAC name is chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namechloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate
PubChem CID163598468
Molecular FormulaC23H17ClN2O5S
Molecular Weight468.92 g/mol
Exact Mass468.05
IUPAC Namechloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate
SMILESO=C(NCC(=O)c1ccccc1)/C(=C/c1ccc(C(=O)OCl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C23H17ClN2O5S/c24-31-23(30)20-12-11-17(32-20)13-18(26-21(28)16-9-5-2-6-10-16)22(29)25-14-19(27)15-7-3-1-4-8-15/h1-13H,14H2,(H,25,29)(H,26,28)/b18-13-
InChIKeyGVNIDOUAJSNGEV-AQTBWJFISA-N
XLogP3.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 74063748
methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 22148097
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 6209940
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
CID 58586060
methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 58586038
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515
benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate
CID 5341890
N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715

Frequently Asked Questions

What is the IUPAC name of chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate?
The IUPAC name of chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate (CID 163598468) is chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate.
What is the SMILES notation for chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate?
The canonical SMILES for chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate is O=C(NCC(=O)c1ccccc1)/C(=C/c1ccc(C(=O)OCl)s1)NC(=O)c1ccccc1.
What is the InChIKey of chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate?
The InChIKey is GVNIDOUAJSNGEV-AQTBWJFISA-N. The full InChI is InChI=1S/C23H17ClN2O5S/c24-31-23(30)20-12-11-17(32-20)13-18(26-21(28)16-9-5-2-6-10-16)22(29)25-14-19(27)15-7-3-1-4-8-15/h1-13H,14H2,(H,25,29)(H,26,28)/b18-13-.
What are the key properties of chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate?
chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate has a molecular weight of 468.92 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 163598468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).