(6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C31H31N3O4S — CID 45028355

IUPAC(6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCOc1ccc(-c3nc4ccccc4s3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C31H31N3O4S/c1-36-27-18-24-26(32-20-22-8-7-15-34(22)31(24)35)19-28(27)38-17-6-2-5-16-37-23-13-11-21(12-14-23)30-33-25-9-3-4-10-29(25)39-30/h3-4,9-14,18-20,22H,2,5-8,15-17H2,1H3/t22-/m0/s1
InChIKeyBCGRYDWRKASEES-QFIPXVFZSA-N
MW541.67 g/mol
LogP6.92
Rot. Bonds10

About (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 45028355) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID45028355
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Name(6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCOc1ccc(-c3nc4ccccc4s3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C31H31N3O4S/c1-36-27-18-24-26(32-20-22-8-7-15-34(22)31(24)35)19-28(27)38-17-6-2-5-16-37-23-13-11-21(12-14-23)30-33-25-9-3-4-10-29(25)39-30/h3-4,9-14,18-20,22H,2,5-8,15-17H2,1H3/t22-/m0/s1
InChIKeyBCGRYDWRKASEES-QFIPXVFZSA-N
XLogP6.92
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 45028355) is (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCOc1ccc(-c3nc4ccccc4s3)cc1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is BCGRYDWRKASEES-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-36-27-18-24-26(32-20-22-8-7-15-34(22)31(24)35)19-28(27)38-17-6-2-5-16-37-23-13-11-21(12-14-23)30-33-25-9-3-4-10-29(25)39-30/h3-4,9-14,18-20,22H,2,5-8,15-17H2,1H3/t22-/m0/s1.
What are the key properties of (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 541.67 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 45028355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).