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

C19H20N2O4S2 — CID 4948865

IUPACmethyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cc1
InChIInChI=1S/C19H20N2O4S2/c1-3-25-12-9-7-11(8-10-12)16(22)20-19(26)21-17-15(18(23)24-2)13-5-4-6-14(13)27-17/h7-10H,3-6H2,1-2H3,(H2,20,21,22,26)
InChIKeyRMLZJUWSBNUGKI-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.55
Rot. Bonds5

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

methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4948865) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4948865
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Namemethyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cc1
InChIInChI=1S/C19H20N2O4S2/c1-3-25-12-9-7-11(8-10-12)16(22)20-19(26)21-17-15(18(23)24-2)13-5-4-6-14(13)27-17/h7-10H,3-6H2,1-2H3,(H2,20,21,22,26)
InChIKeyRMLZJUWSBNUGKI-UHFFFAOYSA-N
XLogP3.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(4-fluorobenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23934088
2-[(4-ethoxybenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475029
ethyl 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4956866
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5118263
methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19188733
methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5450749
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353875
methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17342999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4948865) is methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cc1.
What is the InChIKey of methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is RMLZJUWSBNUGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-3-25-12-9-7-11(8-10-12)16(22)20-19(26)21-17-15(18(23)24-2)13-5-4-6-14(13)27-17/h7-10H,3-6H2,1-2H3,(H2,20,21,22,26).
What are the key properties of methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4948865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).