ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C19H17Cl2FN2O3S2 — CID 2375639

IUPACethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=S)NC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C19H17Cl2FN2O3S2/c1-3-27-15(25)13-12(10-4-6-11(22)7-5-10)8-29-14(13)23-17(28)24-16(26)18(2)9-19(18,20)21/h4-8H,3,9H2,1-2H3,(H2,23,24,26,28)/t18-/m0/s1
InChIKeyIWDZOUGXABTLKB-SFHVURJKSA-N
MW475.39 g/mol
LogP5.13
Rot. Bonds5

About ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 2375639) has the molecular formula C19H17Cl2FN2O3S2 and a molecular weight of 475.39 g/mol. Its IUPAC name is ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID2375639
Molecular FormulaC19H17Cl2FN2O3S2
Molecular Weight475.39 g/mol
Exact Mass474.00
IUPAC Nameethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=S)NC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C19H17Cl2FN2O3S2/c1-3-27-15(25)13-12(10-4-6-11(22)7-5-10)8-29-14(13)23-17(28)24-16(26)18(2)9-19(18,20)21/h4-8H,3,9H2,1-2H3,(H2,23,24,26,28)/t18-/m0/s1
InChIKeyIWDZOUGXABTLKB-SFHVURJKSA-N
XLogP5.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 17285294
ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373718
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2133017
ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 2375639) is ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=S)NC(=O)[C@]1(C)CC1(Cl)Cl.
What is the InChIKey of ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is IWDZOUGXABTLKB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O3S2/c1-3-27-15(25)13-12(10-4-6-11(22)7-5-10)8-29-14(13)23-17(28)24-16(26)18(2)9-19(18,20)21/h4-8H,3,9H2,1-2H3,(H2,23,24,26,28)/t18-/m0/s1.
What are the key properties of ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 475.39 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2375639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).