[(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate

C24H23N5O4S — CID 58152410

IUPAC[(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC[C@H]2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)no1
InChIInChI=1S/C24H23N5O4S/c1-15-9-18(29-33-15)13-27-24(31)32-14-17-4-6-19-20(11-25)23(34-21(19)10-17)28-22(30)7-5-16-3-2-8-26-12-16/h2-3,5,7-9,12,17H,4,6,10,13-14H2,1H3,(H,27,31)(H,28,30)/b7-5+/t17-/m0/s1
InChIKeyFXCSRGKYCSXUFF-UABRLCRWSA-N
MW477.55 g/mol
LogP3.99
Rot. Bonds7

About [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate

[(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (PubChem CID 58152410) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
PubChem CID58152410
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name[(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC[C@H]2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)no1
InChIInChI=1S/C24H23N5O4S/c1-15-9-18(29-33-15)13-27-24(31)32-14-17-4-6-19-20(11-25)23(34-21(19)10-17)28-22(30)7-5-16-3-2-8-26-12-16/h2-3,5,7-9,12,17H,4,6,10,13-14H2,1H3,(H,27,31)(H,28,30)/b7-5+/t17-/m0/s1
InChIKeyFXCSRGKYCSXUFF-UABRLCRWSA-N
XLogP3.99
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The IUPAC name of [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (CID 58152410) is [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.
What is the SMILES notation for [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The canonical SMILES for [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is Cc1cc(CNC(=O)OC[C@H]2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)no1.
What is the InChIKey of [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The InChIKey is FXCSRGKYCSXUFF-UABRLCRWSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-15-9-18(29-33-15)13-27-24(31)32-14-17-4-6-19-20(11-25)23(34-21(19)10-17)28-22(30)7-5-16-3-2-8-26-12-16/h2-3,5,7-9,12,17H,4,6,10,13-14H2,1H3,(H,27,31)(H,28,30)/b7-5+/t17-/m0/s1.
What are the key properties of [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
[(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate has a molecular weight of 477.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).