ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C14H20N2O3S3 — CID 2536037

IUPACethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(C)c1C
InChIInChI=1S/C14H20N2O3S3/c1-6-19-13(18)11-8(2)9(3)22-12(11)15-10(17)7-21-14(20)16(4)5/h6-7H2,1-5H3,(H,15,17)
InChIKeyPZVKVYOHFXPCOJ-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2536037) has the molecular formula C14H20N2O3S3 and a molecular weight of 360.53 g/mol. Its IUPAC name is ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2536037
Molecular FormulaC14H20N2O3S3
Molecular Weight360.53 g/mol
Exact Mass360.06
IUPAC Nameethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(C)c1C
InChIInChI=1S/C14H20N2O3S3/c1-6-19-13(18)11-8(2)9(3)22-12(11)15-10(17)7-21-14(20)16(4)5/h6-7H2,1-5H3,(H,15,17)
InChIKeyPZVKVYOHFXPCOJ-UHFFFAOYSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.06
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

Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
ethyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
CID 543159
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-6-acetyl-6-amino-, ethyl ester
CID 212358
(2-Oxooxolan-3-yl) 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3000068
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
Ethyl 4,5-dimethyl-2-[(morpholinocarbothioyl)amino]-3-thiophenecarboxylate
CID 2816737
Ethyl 4,5-dimethyl-2-(oxolan-2-ylcarbonylamino)thiophene-3-carboxylate
CID 3138739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2536037) is ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PZVKVYOHFXPCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S3/c1-6-19-13(18)11-8(2)9(3)22-12(11)15-10(17)7-21-14(20)16(4)5/h6-7H2,1-5H3,(H,15,17).
What are the key properties of ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 360.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2536037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).