ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H18N2O3S3 — CID 3430582

IUPACethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCC2
InChIInChI=1S/C22H18N2O3S3/c1-2-27-22(26)18-12-6-5-9-14(12)29-21(18)24-19(25)16-10-11-17(28-16)20-23-13-7-3-4-8-15(13)30-20/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,24,25)
InChIKeySNIZMCUSKDREHB-UHFFFAOYSA-N
MW454.60 g/mol
LogP6.00
Rot. Bonds5

About ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3430582) has the molecular formula C22H18N2O3S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3430582
Molecular FormulaC22H18N2O3S3
Molecular Weight454.60 g/mol
Exact Mass454.05
IUPAC Nameethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCC2
InChIInChI=1S/C22H18N2O3S3/c1-2-27-22(26)18-12-6-5-9-14(12)29-21(18)24-19(25)16-10-11-17(28-16)20-23-13-7-3-4-8-15(13)30-20/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,24,25)
InChIKeySNIZMCUSKDREHB-UHFFFAOYSA-N
XLogP6.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5098094
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4191867
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521531
ethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3360440
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4072242
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 44917872
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4549452
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3430582) is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is SNIZMCUSKDREHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S3/c1-2-27-22(26)18-12-6-5-9-14(12)29-21(18)24-19(25)16-10-11-17(28-16)20-23-13-7-3-4-8-15(13)30-20/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3430582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).