N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine

C25H16N6O4S2 — CID 6018816

IUPACN-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(/C=N\Nc2ncnc3sc(Sc4ccccc4[N+](=O)[O-])c(-c4ccccc4)c23)c1
InChIInChI=1S/C25H16N6O4S2/c32-30(33)18-10-6-7-16(13-18)14-28-29-23-22-21(17-8-2-1-3-9-17)25(37-24(22)27-15-26-23)36-20-12-5-4-11-19(20)31(34)35/h1-15H,(H,26,27,29)/b28-14-
InChIKeyPRVZNEJFRXLIBB-MUXKCCDJSA-N
MW528.58 g/mol
LogP6.77
Rot. Bonds8

About N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 6018816) has the molecular formula C25H16N6O4S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID6018816
Molecular FormulaC25H16N6O4S2
Molecular Weight528.58 g/mol
Exact Mass528.07
IUPAC NameN-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(/C=N\Nc2ncnc3sc(Sc4ccccc4[N+](=O)[O-])c(-c4ccccc4)c23)c1
InChIInChI=1S/C25H16N6O4S2/c32-30(33)18-10-6-7-16(13-18)14-28-29-23-22-21(17-8-2-1-3-9-17)25(37-24(22)27-15-26-23)36-20-12-5-4-11-19(20)31(34)35/h1-15H,(H,26,27,29)/b28-14-
InChIKeyPRVZNEJFRXLIBB-MUXKCCDJSA-N
XLogP6.77
TPSA136.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine
CID 4829364
N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
CID 11646656
4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate
CID 7735261
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7452229
N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 5193732
5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012353
N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010837
3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 5166577
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 6018816) is N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cccc(/C=N\Nc2ncnc3sc(Sc4ccccc4[N+](=O)[O-])c(-c4ccccc4)c23)c1.
What is the InChIKey of N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PRVZNEJFRXLIBB-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H16N6O4S2/c32-30(33)18-10-6-7-16(13-18)14-28-29-23-22-21(17-8-2-1-3-9-17)25(37-24(22)27-15-26-23)36-20-12-5-4-11-19(20)31(34)35/h1-15H,(H,26,27,29)/b28-14-.
What are the key properties of N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 528.58 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 6018816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).