ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H29N3O3S2 — CID 126577191

IUPACethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2csc(CN(C)C)c2C)sc2c1CCCC2
InChIInChI=1S/C21H29N3O3S2/c1-5-27-20(25)18-15-8-6-7-9-16(15)29-19(18)23-21(26)22-10-14-12-28-17(13(14)2)11-24(3)4/h12H,5-11H2,1-4H3,(H2,22,23,26)
InChIKeyNGDDXMPBXUKGPF-UHFFFAOYSA-N
MW435.62 g/mol
LogP4.56
Rot. Bonds7

About ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126577191) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126577191
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Nameethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2csc(CN(C)C)c2C)sc2c1CCCC2
InChIInChI=1S/C21H29N3O3S2/c1-5-27-20(25)18-15-8-6-7-9-16(15)29-19(18)23-21(26)22-10-14-12-28-17(13(14)2)11-24(3)4/h12H,5-11H2,1-4H3,(H2,22,23,26)
InChIKeyNGDDXMPBXUKGPF-UHFFFAOYSA-N
XLogP4.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-(2-chloroethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23259556
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-3-methyl-5-pyrrol-1-ylthiophene-2-carboxylic acid
CID 123324792
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[(6-ethyl-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577144
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126577191) is ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2csc(CN(C)C)c2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NGDDXMPBXUKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-5-27-20(25)18-15-8-6-7-9-16(15)29-19(18)23-21(26)22-10-14-12-28-17(13(14)2)11-24(3)4/h12H,5-11H2,1-4H3,(H2,22,23,26).
What are the key properties of ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 435.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(dimethylamino)methyl]-4-methylthiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126577191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).