2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

C34H22N2O6S — CID 126339734

IUPAC2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccc5c(c4)OCO5)[C@@H]3C2=O)sc2c1CCC2
InChIInChI=1S/C34H22N2O6S/c35-14-23-19-6-3-7-26(19)43-33(23)36-31(37)27-21(17-9-11-24-25(12-17)41-15-40-24)13-22-20-10-8-16-4-1-2-5-18(16)30(20)42-34(39)28(22)29(27)32(36)38/h1-2,4-5,8-13,21,27-29H,3,6-7,15H2/t21-,27+,28-,29+/m1/s1
InChIKeyKOXYEFRXOPGHQS-UQMGHXSLSA-N
MW586.63 g/mol
LogP5.51
Rot. Bonds2

About 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile (PubChem CID 126339734) has the molecular formula C34H22N2O6S and a molecular weight of 586.63 g/mol. Its IUPAC name is 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
PubChem CID126339734
Molecular FormulaC34H22N2O6S
Molecular Weight586.63 g/mol
Exact Mass586.12
IUPAC Name2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccc5c(c4)OCO5)[C@@H]3C2=O)sc2c1CCC2
InChIInChI=1S/C34H22N2O6S/c35-14-23-19-6-3-7-26(19)43-33(23)36-31(37)27-21(17-9-11-24-25(12-17)41-15-40-24)13-22-20-10-8-16-4-1-2-5-18(16)30(20)42-34(39)28(22)29(27)32(36)38/h1-2,4-5,8-13,21,27-29H,3,6-7,15H2/t21-,27+,28-,29+/m1/s1
InChIKeyKOXYEFRXOPGHQS-UQMGHXSLSA-N
XLogP5.51
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile (CID 126339734) is 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile is N#Cc1c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccc5c(c4)OCO5)[C@@H]3C2=O)sc2c1CCC2.
What is the InChIKey of 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The InChIKey is KOXYEFRXOPGHQS-UQMGHXSLSA-N. The full InChI is InChI=1S/C34H22N2O6S/c35-14-23-19-6-3-7-26(19)43-33(23)36-31(37)27-21(17-9-11-24-25(12-17)41-15-40-24)13-22-20-10-8-16-4-1-2-5-18(16)30(20)42-34(39)28(22)29(27)32(36)38/h1-2,4-5,8-13,21,27-29H,3,6-7,15H2/t21-,27+,28-,29+/m1/s1.
What are the key properties of 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile has a molecular weight of 586.63 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 126339734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).