(NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine

C46H46N6O6S2 — CID 159858978

IUPAC(NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
SMILESO/N=c1/cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12.O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12
InChIInChI=1S/2C23H23N3O3S/c2*27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h2*3-5,11-15,27H,1-2,6-10H2/b25-19+;25-19-
InChIKeyNQWWDHSOCXWRQW-ZEKPDXNNSA-N
MW843.04 g/mol
LogP8.53
Rot. Bonds10

About (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine

(NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine (PubChem CID 159858978) has the molecular formula C46H46N6O6S2 and a molecular weight of 843.04 g/mol. Its IUPAC name is (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
PubChem CID159858978
Molecular FormulaC46H46N6O6S2
Molecular Weight843.04 g/mol
Exact Mass842.29
IUPAC Name(NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
SMILESO/N=c1/cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12.O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12
InChIInChI=1S/2C23H23N3O3S/c2*27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h2*3-5,11-15,27H,1-2,6-10H2/b25-19+;25-19-
InChIKeyNQWWDHSOCXWRQW-ZEKPDXNNSA-N
XLogP8.53
TPSA142.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.04
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine (CID 159858978) is (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine is O/N=c1/cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12.O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12.
What is the InChIKey of (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine?
The InChIKey is NQWWDHSOCXWRQW-ZEKPDXNNSA-N. The full InChI is InChI=1S/2C23H23N3O3S/c2*27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h2*3-5,11-15,27H,1-2,6-10H2/b25-19+;25-19-.
What are the key properties of (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine?
(NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine has a molecular weight of 843.04 g/mol, XLogP of 8.53, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;(NZ)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine is sourced from PubChem (CID 159858978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).