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

C16H21N5O4S2 — CID 17284734

IUPACmethyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(C(C)C)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C16H21N5O4S2/c1-7(2)13-19-20-16(21(13)4)26-6-9(22)18-14-10(15(24)25-5)8(3)11(27-14)12(17)23/h7H,6H2,1-5H3,(H2,17,23)(H,18,22)
InChIKeyOGPPYIDLGWAPOK-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.92
Rot. Bonds7

About 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

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 (PubChem CID 17284734) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID17284734
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC Namemethyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(C(C)C)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C16H21N5O4S2/c1-7(2)13-19-20-16(21(13)4)26-6-9(22)18-14-10(15(24)25-5)8(3)11(27-14)12(17)23/h7H,6H2,1-5H3,(H2,17,23)(H,18,22)
InChIKeyOGPPYIDLGWAPOK-UHFFFAOYSA-N
XLogP1.92
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-methyl-5-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19717026
methyl 5-carbamoyl-2-[[2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19636822
methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284732
methyl 5-carbamoyl-2-[[2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19729104
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
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
methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17306953
methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727743
methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19637165
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19715665
diethyl 5-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19637506
methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19639620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(NC(=O)CSc2nnc(C(C)C)n2C)sc(C(N)=O)c1C.
What is the InChIKey of 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?
The InChIKey is OGPPYIDLGWAPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-7(2)13-19-20-16(21(13)4)26-6-9(22)18-14-10(15(24)25-5)8(3)11(27-14)12(17)23/h7H,6H2,1-5H3,(H2,17,23)(H,18,22).
What are the key properties of 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?
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 has a molecular weight of 411.51 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17284734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).