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

C19H21N5O4S3 — CID 17303770

IUPACmethyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC
InChIInChI=1S/C19H21N5O4S3/c1-4-24-12(8-11-6-5-7-29-11)22-23-19(24)30-9-13(25)21-17-14(18(27)28-3)10(2)15(31-17)16(20)26/h5-7H,4,8-9H2,1-3H3,(H2,20,26)(H,21,25)
InChIKeyGPWRGFMSHQJVDS-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.94
Rot. Bonds9

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

methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17303770) has the molecular formula C19H21N5O4S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID17303770
Molecular FormulaC19H21N5O4S3
Molecular Weight479.61 g/mol
Exact Mass479.08
IUPAC Namemethyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC
InChIInChI=1S/C19H21N5O4S3/c1-4-24-12(8-11-6-5-7-29-11)22-23-19(24)30-9-13(25)21-17-14(18(27)28-3)10(2)15(31-17)16(20)26/h5-7H,4,8-9H2,1-3H3,(H2,20,26)(H,21,25)
InChIKeyGPWRGFMSHQJVDS-UHFFFAOYSA-N
XLogP2.94
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 21165203
ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126391169
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19729388
ethyl 5-carbamoyl-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19726808
methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19639868
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
ethyl 5-carbamoyl-2-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19730991
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-carbamoyl-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 21165057
diethyl 5-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 21013443
ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17302108

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 17303770) is methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is GPWRGFMSHQJVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S3/c1-4-24-12(8-11-6-5-7-29-11)22-23-19(24)30-9-13(25)21-17-14(18(27)28-3)10(2)15(31-17)16(20)26/h5-7H,4,8-9H2,1-3H3,(H2,20,26)(H,21,25).
What are the key properties of methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 479.61 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17303770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).