ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

C20H17BrN2O4S2 — CID 1251190

IUPACethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H17BrN2O4S2/c1-3-26-19(25)16-13(15-9-8-11(2)27-15)10-29-18(16)23-20(28)22-17(24)12-6-4-5-7-14(12)21/h4-10H,3H2,1-2H3,(H2,22,23,24,28)
InChIKeyMOOGEJAGGJDTIT-UHFFFAOYSA-N
MW493.40 g/mol
LogP5.38
Rot. Bonds5

About ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (PubChem CID 1251190) has the molecular formula C20H17BrN2O4S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
PubChem CID1251190
Molecular FormulaC20H17BrN2O4S2
Molecular Weight493.40 g/mol
Exact Mass491.98
IUPAC Nameethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H17BrN2O4S2/c1-3-26-19(25)16-13(15-9-8-11(2)27-15)10-29-18(16)23-20(28)22-17(24)12-6-4-5-7-14(12)21/h4-10H,3H2,1-2H3,(H2,22,23,24,28)
InChIKeyMOOGEJAGGJDTIT-UHFFFAOYSA-N
XLogP5.38
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (CID 1251190) is ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The InChIKey is MOOGEJAGGJDTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S2/c1-3-26-19(25)16-13(15-9-8-11(2)27-15)10-29-18(16)23-20(28)22-17(24)12-6-4-5-7-14(12)21/h4-10H,3H2,1-2H3,(H2,22,23,24,28).
What are the key properties of ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 1251190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).