ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

C32H30ClNO7S — CID 19184839

IUPACethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C32H30ClNO7S/c1-5-40-32(36)30-24(22-10-14-25(37-2)28(17-22)39-4)19-42-31(30)34-29(35)15-9-20-8-13-26(27(16-20)38-3)41-18-21-6-11-23(33)12-7-21/h6-17,19H,5,18H2,1-4H3,(H,34,35)/b15-9+
InChIKeyNIRPWVQKOSUYNR-OQLLNIDSSA-N
MW608.11 g/mol
LogP7.50
Rot. Bonds12

About ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (PubChem CID 19184839) has the molecular formula C32H30ClNO7S and a molecular weight of 608.11 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
PubChem CID19184839
Molecular FormulaC32H30ClNO7S
Molecular Weight608.11 g/mol
Exact Mass607.14
IUPAC Nameethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C32H30ClNO7S/c1-5-40-32(36)30-24(22-10-14-25(37-2)28(17-22)39-4)19-42-31(30)34-29(35)15-9-20-8-13-26(27(16-20)38-3)41-18-21-6-11-23(33)12-7-21/h6-17,19H,5,18H2,1-4H3,(H,34,35)/b15-9+
InChIKeyNIRPWVQKOSUYNR-OQLLNIDSSA-N
XLogP7.50
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.11
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4074712
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191
methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199796
ethyl 2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19177010
ethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692191
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860
ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19203039
ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19184829
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (CID 19184839) is ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is NIRPWVQKOSUYNR-OQLLNIDSSA-N. The full InChI is InChI=1S/C32H30ClNO7S/c1-5-40-32(36)30-24(22-10-14-25(37-2)28(17-22)39-4)19-42-31(30)34-29(35)15-9-20-8-13-26(27(16-20)38-3)41-18-21-6-11-23(33)12-7-21/h6-17,19H,5,18H2,1-4H3,(H,34,35)/b15-9+.
What are the key properties of ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 608.11 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19184839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).