ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H25N5O3S2 — CID 22510635

IUPACethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2nnc(N(C)Cc3ccccc3)s2)sc2c1CCCC2
InChIInChI=1S/C22H25N5O3S2/c1-3-30-19(28)17-15-11-7-8-12-16(15)31-18(17)23-20(29)24-21-25-26-22(32-21)27(2)13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H2,23,24,25,29)
InChIKeyGIBXFERXPPWQBH-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.94
Rot. Bonds7

About ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22510635) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22510635
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Nameethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2nnc(N(C)Cc3ccccc3)s2)sc2c1CCCC2
InChIInChI=1S/C22H25N5O3S2/c1-3-30-19(28)17-15-11-7-8-12-16(15)31-18(17)23-20(29)24-21-25-26-22(32-21)27(2)13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H2,23,24,25,29)
InChIKeyGIBXFERXPPWQBH-UHFFFAOYSA-N
XLogP4.94
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4153697
ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11561051
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134089893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22510635) is ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2nnc(N(C)Cc3ccccc3)s2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GIBXFERXPPWQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-3-30-19(28)17-15-11-7-8-12-16(15)31-18(17)23-20(29)24-21-25-26-22(32-21)27(2)13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H2,23,24,25,29).
What are the key properties of ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 471.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22510635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).