ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate

C16H18N2O3S2 — CID 1244048

IUPACethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C16H18N2O3S2/c1-2-21-14(19)8-11-9-22-16(17-11)18-15(20)13-7-10-5-3-4-6-12(10)23-13/h7,9H,2-6,8H2,1H3,(H,17,18,20)
InChIKeyRDXZWQMSAFKPOW-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 1244048) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate
PubChem CID1244048
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Nameethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C16H18N2O3S2/c1-2-21-14(19)8-11-9-22-16(17-11)18-15(20)13-7-10-5-3-4-6-12(10)23-13/h7,9H,2-6,8H2,1H3,(H,17,18,20)
InChIKeyRDXZWQMSAFKPOW-UHFFFAOYSA-N
XLogP3.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

[2-(4-Fluoro-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 732361
Ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate
CID 2328662
5-ethyl-4-methyl-N-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 2438682
Ethyl (2-{[(4-methylphenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 3152628
Ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4877095
2-[2-[[5-[(2-Butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25099235
Ethyl (2-{[(4-methylphenyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 702014
[2-(Benzoylamino)-1,3-thiazol-4-yl]acetic acid
CID 677066
Ethyl 2-[2-(thiophene-2-amido)-1,3-thiazol-4-yl]acetate
CID 702932
2-[2-[[Benzamido(sulfanylidene)methyl]amino]-4-thiazolyl]acetic acid ethyl ester
CID 805875
Ethyl {2-[(3,5-dimethylbenzoyl)amino]-1,3-thiazol-4-yl}acetate
CID 912543
[2-(4-Bromo-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 985462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate (CID 1244048) is ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1.
What is the InChIKey of ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is RDXZWQMSAFKPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-2-21-14(19)8-11-9-22-16(17-11)18-15(20)13-7-10-5-3-4-6-12(10)23-13/h7,9H,2-6,8H2,1H3,(H,17,18,20).
What are the key properties of ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 350.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1244048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).