CID 68920920

C25H23K2N7O3S — CID 68920920

IUPAC—
SMILESCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2=C(C(=O)O)CCC2)s1.[K].[K]
InChIInChI=1S/C25H23N7O3S.2K/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22;;/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31);;/b26-25-;;
InChIKeyNBHYLPIWXXIVTG-IEZULETDSA-N
MW579.77 g/mol
LogP2.63
Rot. Bonds7

About CID 68920920

CID 68920920 (PubChem CID 68920920) has the molecular formula C25H23K2N7O3S and a molecular weight of 579.77 g/mol.

Molecular Properties

Compound NameCID 68920920
PubChem CID68920920
Molecular FormulaC25H23K2N7O3S
Molecular Weight579.77 g/mol
Exact Mass579.09
IUPAC Name—
SMILESCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2=C(C(=O)O)CCC2)s1.[K].[K]
InChIInChI=1S/C25H23N7O3S.2K/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22;;/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31);;/b26-25-;;
InChIKeyNBHYLPIWXXIVTG-IEZULETDSA-N
XLogP2.63
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.77
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate
CID 67705776
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide
CID 19029548
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide
CID 19029619
1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 139759760
butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate
CID 54057660
N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide
CID 19029442
N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide
CID 19029451
2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 19029460
2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 54529707
ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 139663833
N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide
CID 139697545
sodium;2-ethyl-4-oxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-b]pyridine-5-carboxylic acid;hydride
CID 173336487

Frequently Asked Questions

What is the IUPAC name of CID 68920920?
The IUPAC name of CID 68920920 (CID 68920920) is not available.
What is the SMILES notation for CID 68920920?
The canonical SMILES for CID 68920920 is CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2=C(C(=O)O)CCC2)s1.[K].[K].
What is the InChIKey of CID 68920920?
The InChIKey is NBHYLPIWXXIVTG-IEZULETDSA-N. The full InChI is InChI=1S/C25H23N7O3S.2K/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22;;/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31);;/b26-25-;;.
What are the key properties of CID 68920920?
CID 68920920 has a molecular weight of 579.77 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68920920 is sourced from PubChem (CID 68920920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).