7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C21H17N5O3S — CID 135651238

IUPAC7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1/C=N/Nc1ncnc2sc4c(c12)CCCC4)OCO3
InChIInChI=1S/C21H17N5O3S/c27-20-12(5-11-6-15-16(29-10-28-15)7-14(11)25-20)8-24-26-19-18-13-3-1-2-4-17(13)30-21(18)23-9-22-19/h5-9H,1-4,10H2,(H,25,27)(H,22,23,26)/b24-8+
InChIKeyXDVOKNSMGUBUNT-KTZMUZOWSA-N
MW419.47 g/mol
LogP3.59
Rot. Bonds3

About 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 135651238) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID135651238
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1/C=N/Nc1ncnc2sc4c(c12)CCCC4)OCO3
InChIInChI=1S/C21H17N5O3S/c27-20-12(5-11-6-15-16(29-10-28-15)7-14(11)25-20)8-24-26-19-18-13-3-1-2-4-17(13)30-21(18)23-9-22-19/h5-9H,1-4,10H2,(H,25,27)(H,22,23,26)/b24-8+
InChIKeyXDVOKNSMGUBUNT-KTZMUZOWSA-N
XLogP3.59
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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Related Compounds

N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466
N-[(E)-naphthalen-1-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 46174660
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135437719
N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7184074
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6084654
N-[(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3816268
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
N-(thiophen-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2815110
5-ethoxy-2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135459550
methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate
CID 91647427
N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 46174715

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 135651238) is 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1/C=N/Nc1ncnc2sc4c(c12)CCCC4)OCO3.
What is the InChIKey of 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is XDVOKNSMGUBUNT-KTZMUZOWSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-20-12(5-11-6-15-16(29-10-28-15)7-14(11)25-20)8-24-26-19-18-13-3-1-2-4-17(13)30-21(18)23-9-22-19/h5-9H,1-4,10H2,(H,25,27)(H,22,23,26)/b24-8+.
What are the key properties of 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 419.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 135651238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).