3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]

C38H25NOS — CID 134353488

IUPAC3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]
SMILESC=C/C=C\C1=C(C)Oc2cc3sc4ccccc4c3cc2C12c1ccccc1-n1c3ccccc3c3cccc2c31
InChIInChI=1S/C38H25NOS/c1-3-4-15-28-23(2)40-34-22-36-27(25-13-6-10-20-35(25)41-36)21-31(34)38(28)29-16-7-9-19-33(29)39-32-18-8-5-12-24(32)26-14-11-17-30(38)37(26)39/h3-22H,1H2,2H3/b15-4-
InChIKeyQKUGYZZXDWSOQP-TVPGTPATSA-N
MW543.69 g/mol
LogP10.21
Rot. Bonds2

About 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]

3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene] (PubChem CID 134353488) has the molecular formula C38H25NOS and a molecular weight of 543.69 g/mol. Its IUPAC name is 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene].

Molecular Properties

Compound Name3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]
PubChem CID134353488
Molecular FormulaC38H25NOS
Molecular Weight543.69 g/mol
Exact Mass543.17
IUPAC Name3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]
SMILESC=C/C=C\C1=C(C)Oc2cc3sc4ccccc4c3cc2C12c1ccccc1-n1c3ccccc3c3cccc2c31
InChIInChI=1S/C38H25NOS/c1-3-4-15-28-23(2)40-34-22-36-27(25-13-6-10-20-35(25)41-36)21-31(34)38(28)29-16-7-9-19-33(29)39-32-18-8-5-12-24(32)26-14-11-17-30(38)37(26)39/h3-22H,1H2,2H3/b15-4-
InChIKeyQKUGYZZXDWSOQP-TVPGTPATSA-N
XLogP10.21
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]?
The IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene] (CID 134353488) is 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene].
What is the SMILES notation for 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]?
The canonical SMILES for 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene] is C=C/C=C\C1=C(C)Oc2cc3sc4ccccc4c3cc2C12c1ccccc1-n1c3ccccc3c3cccc2c31.
What is the InChIKey of 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]?
The InChIKey is QKUGYZZXDWSOQP-TVPGTPATSA-N. The full InChI is InChI=1S/C38H25NOS/c1-3-4-15-28-23(2)40-34-22-36-27(25-13-6-10-20-35(25)41-36)21-31(34)38(28)29-16-7-9-19-33(29)39-32-18-8-5-12-24(32)26-14-11-17-30(38)37(26)39/h3-22H,1H2,2H3/b15-4-.
What are the key properties of 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene]?
3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene] has a molecular weight of 543.69 g/mol, XLogP of 10.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-[1]benzothiolo[3,2-g]chromene] is sourced from PubChem (CID 134353488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).