N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide

C18H17N3O3S — CID 11882874

IUPACN-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1)c1cccs1
InChIInChI=1S/C18H17N3O3S/c22-16-14-10-11(19-17(23)15-6-3-9-25-15)7-8-21(14)18(24)12-4-1-2-5-13(12)20-16/h1-6,9,11,14H,7-8,10H2,(H,19,23)(H,20,22)/t11-,14-/m0/s1
InChIKeyOPRWKHNAXUGVDH-FZMZJTMJSA-N
MW355.42 g/mol
LogP2.10
Rot. Bonds2

About N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide

N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide (PubChem CID 11882874) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
PubChem CID11882874
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1)c1cccs1
InChIInChI=1S/C18H17N3O3S/c22-16-14-10-11(19-17(23)15-6-3-9-25-15)7-8-21(14)18(24)12-4-1-2-5-13(12)20-16/h1-6,9,11,14H,7-8,10H2,(H,19,23)(H,20,22)/t11-,14-/m0/s1
InChIKeyOPRWKHNAXUGVDH-FZMZJTMJSA-N
XLogP2.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide (CID 11882874) is N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide is O=C(N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1)c1cccs1.
What is the InChIKey of N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide?
The InChIKey is OPRWKHNAXUGVDH-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-16-14-10-11(19-17(23)15-6-3-9-25-15)7-8-21(14)18(24)12-4-1-2-5-13(12)20-16/h1-6,9,11,14H,7-8,10H2,(H,19,23)(H,20,22)/t11-,14-/m0/s1.
What are the key properties of N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide?
N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11882874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).