tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate

C27H26N6O4S — CID 57481642

IUPACtert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C27H26N6O4S/c1-27(2,3)37-26(36)33-11-9-32(10-12-33)25-29-17-7-5-4-6-15(17)21(30-25)20-19(23(34)31-24(20)35)16-14-28-18-8-13-38-22(16)18/h4-8,13-14,28H,9-12H2,1-3H3,(H,31,34,35)
InChIKeyMZPPXPITDAGJTO-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 57481642) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate
PubChem CID57481642
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC Nametert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C27H26N6O4S/c1-27(2,3)37-26(36)33-11-9-32(10-12-33)25-29-17-7-5-4-6-15(17)21(30-25)20-19(23(34)31-24(20)35)16-14-28-18-8-13-38-22(16)18/h4-8,13-14,28H,9-12H2,1-3H3,(H,31,34,35)
InChIKeyMZPPXPITDAGJTO-UHFFFAOYSA-N
XLogP3.80
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate (CID 57481642) is tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is MZPPXPITDAGJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-27(2,3)37-26(36)33-11-9-32(10-12-33)25-29-17-7-5-4-6-15(17)21(30-25)20-19(23(34)31-24(20)35)16-14-28-18-8-13-38-22(16)18/h4-8,13-14,28H,9-12H2,1-3H3,(H,31,34,35).
What are the key properties of tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 57481642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).