2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide

C13H13ClN4O2S — CID 137037933

IUPAC2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCn1c(C(=O)/N=C2/NC(=O)CN2C)cc2sc(Cl)cc21
InChIInChI=1S/C13H13ClN4O2S/c1-3-18-7-5-10(14)21-9(7)4-8(18)12(20)16-13-15-11(19)6-17(13)2/h4-5H,3,6H2,1-2H3,(H,15,16,19,20)
InChIKeyMZCGXKGLDNVBEC-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.93
Rot. Bonds2

About 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide

2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 137037933) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID137037933
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCn1c(C(=O)/N=C2/NC(=O)CN2C)cc2sc(Cl)cc21
InChIInChI=1S/C13H13ClN4O2S/c1-3-18-7-5-10(14)21-9(7)4-8(18)12(20)16-13-15-11(19)6-17(13)2/h4-5H,3,6H2,1-2H3,(H,15,16,19,20)
InChIKeyMZCGXKGLDNVBEC-UHFFFAOYSA-N
XLogP1.93
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide (CID 137037933) is 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide is CCn1c(C(=O)/N=C2/NC(=O)CN2C)cc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MZCGXKGLDNVBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-3-18-7-5-10(14)21-9(7)4-8(18)12(20)16-13-15-11(19)6-17(13)2/h4-5H,3,6H2,1-2H3,(H,15,16,19,20).
What are the key properties of 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide?
2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 324.79 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 137037933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).