4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide

C33H34N8O4S — CID 127047023

IUPAC4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nsnc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C33H34N8O4S/c1-39-21-26(18-29(39)32(43)34-11-12-41-13-15-45-16-14-41)36-33(44)30-19-25(20-40(30)2)35-31(42)24-8-5-22(6-9-24)3-4-23-7-10-27-28(17-23)38-46-37-27/h3-10,17-21H,11-16H2,1-2H3,(H,34,43)(H,35,42)(H,36,44)/b4-3+
InChIKeyKZUQRLRBWCMFPO-ONEGZZNKSA-N
MW638.75 g/mol
LogP4.11
Rot. Bonds10

About 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide

4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 127047023) has the molecular formula C33H34N8O4S and a molecular weight of 638.75 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
PubChem CID127047023
Molecular FormulaC33H34N8O4S
Molecular Weight638.75 g/mol
Exact Mass638.24
IUPAC Name4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nsnc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C33H34N8O4S/c1-39-21-26(18-29(39)32(43)34-11-12-41-13-15-45-16-14-41)36-33(44)30-19-25(20-40(30)2)35-31(42)24-8-5-22(6-9-24)3-4-23-7-10-27-28(17-23)38-46-37-27/h3-10,17-21H,11-16H2,1-2H3,(H,34,43)(H,35,42)(H,36,44)/b4-3+
InChIKeyKZUQRLRBWCMFPO-ONEGZZNKSA-N
XLogP4.11
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.75
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide (CID 127047023) is 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nsnc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The InChIKey is KZUQRLRBWCMFPO-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H34N8O4S/c1-39-21-26(18-29(39)32(43)34-11-12-41-13-15-45-16-14-41)36-33(44)30-19-25(20-40(30)2)35-31(42)24-8-5-22(6-9-24)3-4-23-7-10-27-28(17-23)38-46-37-27/h3-10,17-21H,11-16H2,1-2H3,(H,34,43)(H,35,42)(H,36,44)/b4-3+.
What are the key properties of 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 638.75 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(2,1,3-benzothiadiazol-5-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 127047023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).