N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide

C21H25N3O3S2 — CID 57317337

IUPACN-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
SMILESC=CCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1
InChIInChI=1S/C21H25N3O3S2/c1-2-11-22-20(26)23-16-7-5-6-15(13-16)17-8-9-18(29-17)21(14-19(25)24-27)10-3-4-12-28-21/h2,5-9,13,27H,1,3-4,10-12,14H2,(H,24,25)(H2,22,23,26)/t21-/m0/s1
InChIKeyLSIFQUCNWJLGLV-NRFANRHFSA-N
MW431.58 g/mol
LogP4.73
Rot. Bonds7

About N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide

N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide (PubChem CID 57317337) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
PubChem CID57317337
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
SMILESC=CCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1
InChIInChI=1S/C21H25N3O3S2/c1-2-11-22-20(26)23-16-7-5-6-15(13-16)17-8-9-18(29-17)21(14-19(25)24-27)10-3-4-12-28-21/h2,5-9,13,27H,1,3-4,10-12,14H2,(H,24,25)(H2,22,23,26)/t21-/m0/s1
InChIKeyLSIFQUCNWJLGLV-NRFANRHFSA-N
XLogP4.73
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide?
The IUPAC name of N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide (CID 57317337) is N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide is C=CCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1.
What is the InChIKey of N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide?
The InChIKey is LSIFQUCNWJLGLV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-2-11-22-20(26)23-16-7-5-6-15(13-16)17-8-9-18(29-17)21(14-19(25)24-27)10-3-4-12-28-21/h2,5-9,13,27H,1,3-4,10-12,14H2,(H,24,25)(H2,22,23,26)/t21-/m0/s1.
What are the key properties of N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide?
N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide has a molecular weight of 431.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide is sourced from PubChem (CID 57317337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).