2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C30H30N6O2S — CID 90452963

IUPAC2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)nc32)c(C)c1C(=O)NCCN1CCCC1
InChIInChI=1S/C30H30N6O2S/c1-18-24(32-19(2)26(18)29(38)31-12-15-36-13-6-7-14-36)16-21-27-23(34-28(21)37)11-10-22(33-27)25-17-39-30(35-25)20-8-4-3-5-9-20/h3-5,8-11,16-17,32H,6-7,12-15H2,1-2H3,(H,31,38)(H,34,37)/b21-16-
InChIKeyKOSLTNNOSABCDI-PGMHBOJBSA-N
MW538.68 g/mol
LogP5.14
Rot. Bonds7

About 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 90452963) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID90452963
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)nc32)c(C)c1C(=O)NCCN1CCCC1
InChIInChI=1S/C30H30N6O2S/c1-18-24(32-19(2)26(18)29(38)31-12-15-36-13-6-7-14-36)16-21-27-23(34-28(21)37)11-10-22(33-27)25-17-39-30(35-25)20-8-4-3-5-9-20/h3-5,8-11,16-17,32H,6-7,12-15H2,1-2H3,(H,31,38)(H,34,37)/b21-16-
InChIKeyKOSLTNNOSABCDI-PGMHBOJBSA-N
XLogP5.14
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 90452963) is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)nc32)c(C)c1C(=O)NCCN1CCCC1.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is KOSLTNNOSABCDI-PGMHBOJBSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-18-24(32-19(2)26(18)29(38)31-12-15-36-13-6-7-14-36)16-21-27-23(34-28(21)37)11-10-22(33-27)25-17-39-30(35-25)20-8-4-3-5-9-20/h3-5,8-11,16-17,32H,6-7,12-15H2,1-2H3,(H,31,38)(H,34,37)/b21-16-.
What are the key properties of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90452963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).