N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C35H34N5OPS2 — CID 42917187

IUPACN-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN1/C(=C\P(=S)(Oc2ccc(/C=N/Nc3ncnc4sc5c(c34)CCCC5)cc2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C35H34N5OPS2/c1-35(2)28-14-8-9-15-29(28)40(3)31(35)22-42(43,26-11-5-4-6-12-26)41-25-19-17-24(18-20-25)21-38-39-33-32-27-13-7-10-16-30(27)44-34(32)37-23-36-33/h4-6,8-9,11-12,14-15,17-23H,7,10,13,16H2,1-3H3,(H,36,37,39)/b31-22-,38-21+
InChIKeyQYGZHYWXGFOONG-BPQJBFKVSA-N
MW635.80 g/mol
LogP8.38
Rot. Bonds7

About N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 42917187) has the molecular formula C35H34N5OPS2 and a molecular weight of 635.80 g/mol. Its IUPAC name is N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID42917187
Molecular FormulaC35H34N5OPS2
Molecular Weight635.80 g/mol
Exact Mass635.19
IUPAC NameN-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN1/C(=C\P(=S)(Oc2ccc(/C=N/Nc3ncnc4sc5c(c34)CCCC5)cc2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C35H34N5OPS2/c1-35(2)28-14-8-9-15-29(28)40(3)31(35)22-42(43,26-11-5-4-6-12-26)41-25-19-17-24(18-20-25)21-38-39-33-32-27-13-7-10-16-30(27)44-34(32)37-23-36-33/h4-6,8-9,11-12,14-15,17-23H,7,10,13,16H2,1-3H3,(H,36,37,39)/b31-22-,38-21+
InChIKeyQYGZHYWXGFOONG-BPQJBFKVSA-N
XLogP8.38
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 58.38
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine
CID 11865027
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466
2-[4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenoxy]acetate
CID 9409283
N-(thiophen-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2815110
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6084654
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol
CID 171145105
N-[(E)-naphthalen-1-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 46174660
2-bromo-6-methoxy-4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 3135530
N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 171905503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 42917187) is N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CN1/C(=C\P(=S)(Oc2ccc(/C=N/Nc3ncnc4sc5c(c34)CCCC5)cc2)c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QYGZHYWXGFOONG-BPQJBFKVSA-N. The full InChI is InChI=1S/C35H34N5OPS2/c1-35(2)28-14-8-9-15-29(28)40(3)31(35)22-42(43,26-11-5-4-6-12-26)41-25-19-17-24(18-20-25)21-38-39-33-32-27-13-7-10-16-30(27)44-34(32)37-23-36-33/h4-6,8-9,11-12,14-15,17-23H,7,10,13,16H2,1-3H3,(H,36,37,39)/b31-22-,38-21+.
What are the key properties of N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 635.80 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[phenyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 42917187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).