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

C30H32N6O2S — CID 90452962

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncc(-c4csc(-c5ccccc5)n4)cc32)c1C
InChIInChI=1S/C30H32N6O2S/c1-5-36(6-2)13-12-31-29(38)26-18(3)24(33-19(26)4)15-23-22-14-21(16-32-27(22)35-28(23)37)25-17-39-30(34-25)20-10-8-7-9-11-20/h7-11,14-17,33H,5-6,12-13H2,1-4H3,(H,31,38)(H,32,35,37)/b23-15-
InChIKeyFEMGZWDNXPQWTI-HAHDFKILSA-N
MW540.69 g/mol
LogP5.38
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 90452962) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID90452962
Molecular FormulaC30H32N6O2S
Molecular Weight540.69 g/mol
Exact Mass540.23
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncc(-c4csc(-c5ccccc5)n4)cc32)c1C
InChIInChI=1S/C30H32N6O2S/c1-5-36(6-2)13-12-31-29(38)26-18(3)24(33-19(26)4)15-23-22-14-21(16-32-27(22)35-28(23)37)25-17-39-30(34-25)20-10-8-7-9-11-20/h7-11,14-17,33H,5-6,12-13H2,1-4H3,(H,31,38)(H,32,35,37)/b23-15-
InChIKeyFEMGZWDNXPQWTI-HAHDFKILSA-N
XLogP5.38
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 90452962) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncc(-c4csc(-c5ccccc5)n4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is FEMGZWDNXPQWTI-HAHDFKILSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-5-36(6-2)13-12-31-29(38)26-18(3)24(33-19(26)4)15-23-22-14-21(16-32-27(22)35-28(23)37)25-17-39-30(34-25)20-10-8-7-9-11-20/h7-11,14-17,33H,5-6,12-13H2,1-4H3,(H,31,38)(H,32,35,37)/b23-15-.
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90452962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).