methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C17H15N3O3S2 — CID 78846046

IUPACmethyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3cc4c(s3)CCC4)n2)c[nH]1
InChIInChI=1S/C17H15N3O3S2/c1-23-16(22)11-5-10(7-18-11)12-8-24-17(19-12)20-15(21)14-6-9-3-2-4-13(9)25-14/h5-8,18H,2-4H2,1H3,(H,19,20,21)
InChIKeyBWLSTJTUECZGLQ-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.73
Rot. Bonds4

About methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 78846046) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID78846046
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Namemethyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3cc4c(s3)CCC4)n2)c[nH]1
InChIInChI=1S/C17H15N3O3S2/c1-23-16(22)11-5-10(7-18-11)12-8-24-17(19-12)20-15(21)14-6-9-3-2-4-13(9)25-14/h5-8,18H,2-4H2,1H3,(H,19,20,21)
InChIKeyBWLSTJTUECZGLQ-UHFFFAOYSA-N
XLogP3.73
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(5-methylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 37141943
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7915380
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7921905
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7923635
N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2679162
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
methyl 4-[2-[(2-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71943404
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4882100
methyl 4-[2-[(5-chlorofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38159057
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
methyl 4-[2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38157401
methyl 4-[2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 78846055

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 78846046) is methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)c3cc4c(s3)CCC4)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is BWLSTJTUECZGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-23-16(22)11-5-10(7-18-11)12-8-24-17(19-12)20-15(21)14-6-9-3-2-4-13(9)25-14/h5-8,18H,2-4H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 78846046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).