methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C21H23N5O6S2 — CID 17305297

IUPACmethyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C21H23N5O6S2/c1-11-16(20(29)31-4)19(34-17(11)18(22)28)23-15(27)10-33-21-25-24-14(26(21)2)9-32-13-7-5-12(30-3)6-8-13/h5-8H,9-10H2,1-4H3,(H2,22,28)(H,23,27)
InChIKeyPVXMQPMJCNDMKA-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.39
Rot. Bonds10

About methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17305297) has the molecular formula C21H23N5O6S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID17305297
Molecular FormulaC21H23N5O6S2
Molecular Weight505.58 g/mol
Exact Mass505.11
IUPAC Namemethyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C21H23N5O6S2/c1-11-16(20(29)31-4)19(34-17(11)18(22)28)23-15(27)10-33-21-25-24-14(26(21)2)9-32-13-7-5-12(30-3)6-8-13/h5-8H,9-10H2,1-4H3,(H2,22,28)(H,23,27)
InChIKeyPVXMQPMJCNDMKA-UHFFFAOYSA-N
XLogP2.39
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19632609
propan-2-yl 5-carbamoyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19733396
methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 21166569
methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304536
dimethyl 5-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17265243
dimethyl 5-[[2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19634463
methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17305063
methyl 5-(dimethylcarbamoyl)-2-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 21165898
dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19730740
ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304736
methyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284734
dimethyl 5-[[2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19732505

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 17305297) is methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2C)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PVXMQPMJCNDMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6S2/c1-11-16(20(29)31-4)19(34-17(11)18(22)28)23-15(27)10-33-21-25-24-14(26(21)2)9-32-13-7-5-12(30-3)6-8-13/h5-8H,9-10H2,1-4H3,(H2,22,28)(H,23,27).
What are the key properties of methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17305297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).