methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C25H27N3O3S2 — CID 19655193

IUPACmethyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3cccc(OC)c3)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C25H27N3O3S2/c1-17-21(18-8-5-4-6-9-18)22(24(29)31-3)23(33-17)26-25(32)28-14-12-27(13-15-28)19-10-7-11-20(16-19)30-2/h4-11,16H,12-15H2,1-3H3,(H,26,32)
InChIKeyGJXBRYRZRUGETD-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.04
Rot. Bonds5

About methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19655193) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19655193
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Namemethyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3cccc(OC)c3)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C25H27N3O3S2/c1-17-21(18-8-5-4-6-9-18)22(24(29)31-3)23(33-17)26-25(32)28-14-12-27(13-15-28)19-10-7-11-20(16-19)30-2/h4-11,16H,12-15H2,1-3H3,(H,26,32)
InChIKeyGJXBRYRZRUGETD-UHFFFAOYSA-N
XLogP5.04
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655244
methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
CID 4511830
methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 19655355
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415
methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28822590
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
ethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19654623
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19654367
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19655193) is methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCN(c3cccc(OC)c3)CC2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is GJXBRYRZRUGETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-17-21(18-8-5-4-6-9-18)22(24(29)31-3)23(33-17)26-25(32)28-14-12-27(13-15-28)19-10-7-11-20(16-19)30-2/h4-11,16H,12-15H2,1-3H3,(H,26,32).
What are the key properties of methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 481.64 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19655193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).