2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

C27H37N3O4S2 — CID 57078098

IUPAC2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCCCCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C27H37N3O4S2/c1-2-3-15-28-26(32)29-21-10-8-9-20(18-21)22-12-13-23(36-22)27(14-5-7-17-35-27)19-24(31)30-34-25-11-4-6-16-33-25/h8-10,12-13,18,25H,2-7,11,14-17,19H2,1H3,(H,30,31)(H2,28,29,32)/t25?,27-/m0/s1
InChIKeyVRXPRDUEGZDNAR-GPNIZQGCSA-N
MW531.74 g/mol
LogP6.41
Rot. Bonds10

About 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 57078098) has the molecular formula C27H37N3O4S2 and a molecular weight of 531.74 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID57078098
Molecular FormulaC27H37N3O4S2
Molecular Weight531.74 g/mol
Exact Mass531.22
IUPAC Name2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCCCCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C27H37N3O4S2/c1-2-3-15-28-26(32)29-21-10-8-9-20(18-21)22-12-13-23(36-22)27(14-5-7-17-35-27)19-24(31)30-34-25-11-4-6-16-33-25/h8-10,12-13,18,25H,2-7,11,14-17,19H2,1H3,(H,30,31)(H2,28,29,32)/t25?,27-/m0/s1
InChIKeyVRXPRDUEGZDNAR-GPNIZQGCSA-N
XLogP6.41
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 139929235
2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57268467
2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57062887
2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57170994
2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57162690
benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate
CID 57295273
tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate
CID 57092892
tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate
CID 57071102
N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
CID 57317337
N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide
CID 57079533
[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate
CID 57042207
2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 11259366

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 57078098) is 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is CCCCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1.
What is the InChIKey of 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is VRXPRDUEGZDNAR-GPNIZQGCSA-N. The full InChI is InChI=1S/C27H37N3O4S2/c1-2-3-15-28-26(32)29-21-10-8-9-20(18-21)22-12-13-23(36-22)27(14-5-7-17-35-27)19-24(31)30-34-25-11-4-6-16-33-25/h8-10,12-13,18,25H,2-7,11,14-17,19H2,1H3,(H,30,31)(H2,28,29,32)/t25?,27-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 531.74 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 57078098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).