methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C24H25N3O5S2 — CID 28822590

IUPACmethyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)Oc2cccc(OC)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C24H25N3O5S2/c1-14(32-18-12-8-11-17(13-18)30-3)21(28)26-27-24(33)25-22-20(23(29)31-4)19(15(2)34-22)16-9-6-5-7-10-16/h5-14H,1-4H3,(H,26,28)(H2,25,27,33)/t14-/m1/s1
InChIKeyLVVSYNOAGFDHQF-CQSZACIVSA-N
MW499.61 g/mol
LogP4.30
Rot. Bonds7

About methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 28822590) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID28822590
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Namemethyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)Oc2cccc(OC)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C24H25N3O5S2/c1-14(32-18-12-8-11-17(13-18)30-3)21(28)26-27-24(33)25-22-20(23(29)31-4)19(15(2)34-22)16-9-6-5-7-10-16/h5-14H,1-4H3,(H,26,28)(H2,25,27,33)/t14-/m1/s1
InChIKeyLVVSYNOAGFDHQF-CQSZACIVSA-N
XLogP4.30
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2956472
methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655193
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655567
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 28822590) is methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)Oc2cccc(OC)c2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is LVVSYNOAGFDHQF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-14(32-18-12-8-11-17(13-18)30-3)21(28)26-27-24(33)25-22-20(23(29)31-4)19(15(2)34-22)16-9-6-5-7-10-16/h5-14H,1-4H3,(H,26,28)(H2,25,27,33)/t14-/m1/s1.
What are the key properties of methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 28822590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).