methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H14BrN3O2S2 — CID 2205613

IUPACmethyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(Br)cn2)sc2c1CCC2
InChIInChI=1S/C15H14BrN3O2S2/c1-21-14(20)12-9-3-2-4-10(9)23-13(12)19-15(22)18-11-6-5-8(16)7-17-11/h5-7H,2-4H2,1H3,(H2,17,18,19,22)
InChIKeyPTDDYNRERYICJX-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.99
Rot. Bonds3

About methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2205613) has the molecular formula C15H14BrN3O2S2 and a molecular weight of 412.33 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2205613
Molecular FormulaC15H14BrN3O2S2
Molecular Weight412.33 g/mol
Exact Mass410.97
IUPAC Namemethyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(Br)cn2)sc2c1CCC2
InChIInChI=1S/C15H14BrN3O2S2/c1-21-14(20)12-9-3-2-4-10(9)23-13(12)19-15(22)18-11-6-5-8(16)7-17-11/h5-7H,2-4H2,1H3,(H2,17,18,19,22)
InChIKeyPTDDYNRERYICJX-UHFFFAOYSA-N
XLogP3.99
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(5-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686126
methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17094468
methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19686177
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051132
methyl 2-[[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 37406760
methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
methyl 2-(pyridin-3-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508945
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 29050252
methyl 2-[(4-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2205613) is methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc(Br)cn2)sc2c1CCC2.
What is the InChIKey of methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is PTDDYNRERYICJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S2/c1-21-14(20)12-9-3-2-4-10(9)23-13(12)19-15(22)18-11-6-5-8(16)7-17-11/h5-7H,2-4H2,1H3,(H2,17,18,19,22).
What are the key properties of methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2205613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).