methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C23H24N2O3S2 — CID 18894609

IUPACmethyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C23H24N2O3S2/c1-4-19(30-17-7-5-6-16(24)12-17)21(26)25-22-20(23(27)28-3)18(13-29-22)15-10-8-14(2)9-11-15/h5-13,19H,4,24H2,1-3H3,(H,25,26)
InChIKeyDHECIJNIVSCBLH-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.60
Rot. Bonds7

About methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 18894609) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID18894609
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Namemethyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C23H24N2O3S2/c1-4-19(30-17-7-5-6-16(24)12-17)21(26)25-22-20(23(27)28-3)18(13-29-22)15-10-8-14(2)9-11-15/h5-13,19H,4,24H2,1-3H3,(H,25,26)
InChIKeyDHECIJNIVSCBLH-UHFFFAOYSA-N
XLogP5.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18910508
ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18909320
ethyl 4-(4-methylphenyl)-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]thiophene-3-carboxylate
CID 18910640
methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052887
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-(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-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051303
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19322427
methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18908824
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
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-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18911894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 18894609) is methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCC(Sc1cccc(N)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC.
What is the InChIKey of methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is DHECIJNIVSCBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-4-19(30-17-7-5-6-16(24)12-17)21(26)25-22-20(23(27)28-3)18(13-29-22)15-10-8-14(2)9-11-15/h5-13,19H,4,24H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 18894609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).