ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate

C18H20N2O3S2 — CID 47006154

IUPACethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=S)Nc1ccccc1OC
InChIInChI=1S/C18H20N2O3S2/c1-3-23-17(21)15-12(11-8-9-11)10-25-16(15)20-18(24)19-13-6-4-5-7-14(13)22-2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,24)
InChIKeyNAVFNSFWSRGFGL-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.62
Rot. Bonds6

About ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 47006154) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID47006154
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Nameethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=S)Nc1ccccc1OC
InChIInChI=1S/C18H20N2O3S2/c1-3-23-17(21)15-12(11-8-9-11)10-25-16(15)20-18(24)19-13-6-4-5-7-14(13)22-2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,24)
InChIKeyNAVFNSFWSRGFGL-UHFFFAOYSA-N
XLogP4.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyclopropyl-2-[(2-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 52897079
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 4-cyclopropyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 8689038
ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 7819088
ethyl 2-[(2-amino-2-methylbutanoyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 79792134
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8900758
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 79011924
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 4-cyclopropyl-2-[[2-(4-fluorobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2627168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate (CID 47006154) is ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=S)Nc1ccccc1OC.
What is the InChIKey of ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is NAVFNSFWSRGFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-3-23-17(21)15-12(11-8-9-11)10-25-16(15)20-18(24)19-13-6-4-5-7-14(13)22-2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,24).
What are the key properties of ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[(2-methoxyphenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 47006154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).