N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide

C26H23N3O4S — CID 11941512

IUPACN-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C/c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)[C@H]2C(=O)N3)cc1
InChIInChI=1S/C26H23N3O4S/c1-33-18-9-6-16(7-10-18)4-5-17-8-11-20-19(15-17)26(32)29-13-12-21(23(29)25(31)27-20)28-24(30)22-3-2-14-34-22/h2-11,14-15,21,23H,12-13H2,1H3,(H,27,31)(H,28,30)/b5-4+/t21-,23-/m0/s1
InChIKeyLVHVWZHWGMTDJF-XTFLGIRHSA-N
MW473.55 g/mol
LogP3.89
Rot. Bonds5

About N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide

N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide (PubChem CID 11941512) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
PubChem CID11941512
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C/c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)[C@H]2C(=O)N3)cc1
InChIInChI=1S/C26H23N3O4S/c1-33-18-9-6-16(7-10-18)4-5-17-8-11-20-19(15-17)26(32)29-13-12-21(23(29)25(31)27-20)28-24(30)22-3-2-14-34-22/h2-11,14-15,21,23H,12-13H2,1H3,(H,27,31)(H,28,30)/b5-4+/t21-,23-/m0/s1
InChIKeyLVHVWZHWGMTDJF-XTFLGIRHSA-N
XLogP3.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide (CID 11941512) is N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide is COc1ccc(/C=C/c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)[C@H]2C(=O)N3)cc1.
What is the InChIKey of N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide?
The InChIKey is LVHVWZHWGMTDJF-XTFLGIRHSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-33-18-9-6-16(7-10-18)4-5-17-8-11-20-19(15-17)26(32)29-13-12-21(23(29)25(31)27-20)28-24(30)22-3-2-14-34-22/h2-11,14-15,21,23H,12-13H2,1H3,(H,27,31)(H,28,30)/b5-4+/t21-,23-/m0/s1.
What are the key properties of N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide?
N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11941512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).