3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide

C29H27ClN4O3S — CID 172936347

IUPAC3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C29H27ClN4O3S/c1-37-24-10-9-18(13-31-32-29(36)28-27(30)22-5-2-3-7-25(22)38-28)11-21(24)17-33-14-19-12-20(16-33)23-6-4-8-26(35)34(23)15-19/h2-11,13,19-20H,12,14-17H2,1H3,(H,32,36)/b31-13+/t19-,20+/m1/s1
InChIKeyGAVCTEAUCXGDSL-OZXMAXACSA-N
MW547.08 g/mol
LogP5.11
Rot. Bonds6

About 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 172936347) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID172936347
Molecular FormulaC29H27ClN4O3S
Molecular Weight547.08 g/mol
Exact Mass546.15
IUPAC Name3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C29H27ClN4O3S/c1-37-24-10-9-18(13-31-32-29(36)28-27(30)22-5-2-3-7-25(22)38-28)11-21(24)17-33-14-19-12-20(16-33)23-6-4-8-26(35)34(23)15-19/h2-11,13,19-20H,12,14-17H2,1H3,(H,32,36)/b31-13+/t19-,20+/m1/s1
InChIKeyGAVCTEAUCXGDSL-OZXMAXACSA-N
XLogP5.11
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.08
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 172936347) is 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide is COc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is GAVCTEAUCXGDSL-OZXMAXACSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-37-24-10-9-18(13-31-32-29(36)28-27(30)22-5-2-3-7-25(22)38-28)11-21(24)17-33-14-19-12-20(16-33)23-6-4-8-26(35)34(23)15-19/h2-11,13,19-20H,12,14-17H2,1H3,(H,32,36)/b31-13+/t19-,20+/m1/s1.
What are the key properties of 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 172936347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).