3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C27H29N3O4S — CID 15887917

IUPAC3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2
InChIInChI=1S/C27H29N3O4S/c1-33-20-9-7-10-21-23(20)19-15-29(14-17(19)16-34-21)12-5-2-6-13-30-26(31)25-24(28-27(30)32)18-8-3-4-11-22(18)35-25/h3-4,7-11,17,19H,2,5-6,12-16H2,1H3,(H,28,32)/t17-,19-/m1/s1
InChIKeyVMUHYNQVKMUGFO-IEBWSBKVSA-N
MW491.61 g/mol
LogP4.19
Rot. Bonds7

About 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 15887917) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID15887917
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2
InChIInChI=1S/C27H29N3O4S/c1-33-20-9-7-10-21-23(20)19-15-29(14-17(19)16-34-21)12-5-2-6-13-30-26(31)25-24(28-27(30)32)18-8-3-4-11-22(18)35-25/h3-4,7-11,17,19H,2,5-6,12-16H2,1H3,(H,28,32)/t17-,19-/m1/s1
InChIKeyVMUHYNQVKMUGFO-IEBWSBKVSA-N
XLogP4.19
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 15887917) is 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1cccc2c1[C@@H]1CN(CCCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2.
What is the InChIKey of 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VMUHYNQVKMUGFO-IEBWSBKVSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-33-20-9-7-10-21-23(20)19-15-29(14-17(19)16-34-21)12-5-2-6-13-30-26(31)25-24(28-27(30)32)18-8-3-4-11-22(18)35-25/h3-4,7-11,17,19H,2,5-6,12-16H2,1H3,(H,28,32)/t17-,19-/m1/s1.
What are the key properties of 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 491.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15887917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).