ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C42H38N4O5S2 — CID 19054868

IUPACethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIInChI=1S/C42H38N4O5S2/c1-4-36(40(49)46-41-37(42(50)51-5-2)33(25-52-41)27-20-18-26(3)19-21-27)53-31-15-11-14-30(23-31)44-39(48)35(45-38(47)28-12-7-6-8-13-28)22-29-24-43-34-17-10-9-16-32(29)34/h6-25,36,43H,4-5H2,1-3H3,(H,44,48)(H,45,47)(H,46,49)/b35-22-
InChIKeyONFWZTHBGLVFAH-QHDYCIAZSA-N
MW742.92 g/mol
LogP9.30
Rot. Bonds13

About ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19054868) has the molecular formula C42H38N4O5S2 and a molecular weight of 742.92 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID19054868
Molecular FormulaC42H38N4O5S2
Molecular Weight742.92 g/mol
Exact Mass742.23
IUPAC Nameethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIInChI=1S/C42H38N4O5S2/c1-4-36(40(49)46-41-37(42(50)51-5-2)33(25-52-41)27-20-18-26(3)19-21-27)53-31-15-11-14-30(23-31)44-39(48)35(45-38(47)28-12-7-6-8-13-28)22-29-24-43-34-17-10-9-16-32(29)34/h6-25,36,43H,4-5H2,1-3H3,(H,44,48)(H,45,47)(H,46,49)/b35-22-
InChIKeyONFWZTHBGLVFAH-QHDYCIAZSA-N
XLogP9.30
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 59.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate 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 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052887
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051700
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate
CID 19051966
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051303
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19322295
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19322427
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19054860
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051435
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19321899
N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315864
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321650
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19053845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19054868) is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is ONFWZTHBGLVFAH-QHDYCIAZSA-N. The full InChI is InChI=1S/C42H38N4O5S2/c1-4-36(40(49)46-41-37(42(50)51-5-2)33(25-52-41)27-20-18-26(3)19-21-27)53-31-15-11-14-30(23-31)44-39(48)35(45-38(47)28-12-7-6-8-13-28)22-29-24-43-34-17-10-9-16-32(29)34/h6-25,36,43H,4-5H2,1-3H3,(H,44,48)(H,45,47)(H,46,49)/b35-22-.
What are the key properties of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 742.92 g/mol, XLogP of 9.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19054868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).