3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide

C20H14Cl2N4O2S2 — CID 4235037

IUPAC3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide
SMILESNc1c(C(=O)Nc2ccccc2Cl)sc2sc(C(=O)Nc3ccccc3Cl)c(N)c12
InChIInChI=1S/C20H14Cl2N4O2S2/c21-9-5-1-3-7-11(9)25-18(27)16-14(23)13-15(24)17(30-20(13)29-16)19(28)26-12-8-4-2-6-10(12)22/h1-8H,23-24H2,(H,25,27)(H,26,28)
InChIKeyQBJGOZLDGCKPFC-UHFFFAOYSA-N
MW477.40 g/mol
LogP5.94
Rot. Bonds4

About 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide

3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide (PubChem CID 4235037) has the molecular formula C20H14Cl2N4O2S2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide
PubChem CID4235037
Molecular FormulaC20H14Cl2N4O2S2
Molecular Weight477.40 g/mol
Exact Mass475.99
IUPAC Name3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide
SMILESNc1c(C(=O)Nc2ccccc2Cl)sc2sc(C(=O)Nc3ccccc3Cl)c(N)c12
InChIInChI=1S/C20H14Cl2N4O2S2/c21-9-5-1-3-7-11(9)25-18(27)16-14(23)13-15(24)17(30-20(13)29-16)19(28)26-12-8-4-2-6-10(12)22/h1-8H,23-24H2,(H,25,27)(H,26,28)
InChIKeyQBJGOZLDGCKPFC-UHFFFAOYSA-N
XLogP5.94
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide?
The IUPAC name of 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide (CID 4235037) is 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide?
The canonical SMILES for 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide is Nc1c(C(=O)Nc2ccccc2Cl)sc2sc(C(=O)Nc3ccccc3Cl)c(N)c12.
What is the InChIKey of 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide?
The InChIKey is QBJGOZLDGCKPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2S2/c21-9-5-1-3-7-11(9)25-18(27)16-14(23)13-15(24)17(30-20(13)29-16)19(28)26-12-8-4-2-6-10(12)22/h1-8H,23-24H2,(H,25,27)(H,26,28).
What are the key properties of 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide?
3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide has a molecular weight of 477.40 g/mol, XLogP of 5.94, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-N,5-N-bis(2-chlorophenyl)thieno[2,3-b]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 4235037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).