2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

C30H35N3O5S2 — CID 57170994

IUPAC2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3ccc([C@@]4(CC(=O)NOC5CCCCO5)CCCCS4)s3)c2)cc1
InChIInChI=1S/C30H35N3O5S2/c1-36-24-12-10-22(11-13-24)31-29(35)32-23-8-6-7-21(19-23)25-14-15-26(40-25)30(16-3-5-18-39-30)20-27(34)33-38-28-9-2-4-17-37-28/h6-8,10-15,19,28H,2-5,9,16-18,20H2,1H3,(H,33,34)(H2,31,32,35)/t28?,30-/m0/s1
InChIKeyAEYIWFIOUZFOKH-TXDWVUBVSA-N
MW581.76 g/mol
LogP7.14
Rot. Bonds9

About 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 57170994) has the molecular formula C30H35N3O5S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID57170994
Molecular FormulaC30H35N3O5S2
Molecular Weight581.76 g/mol
Exact Mass581.20
IUPAC Name2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3ccc([C@@]4(CC(=O)NOC5CCCCO5)CCCCS4)s3)c2)cc1
InChIInChI=1S/C30H35N3O5S2/c1-36-24-12-10-22(11-13-24)31-29(35)32-23-8-6-7-21(19-23)25-14-15-26(40-25)30(16-3-5-18-39-30)20-27(34)33-38-28-9-2-4-17-37-28/h6-8,10-15,19,28H,2-5,9,16-18,20H2,1H3,(H,33,34)(H2,31,32,35)/t28?,30-/m0/s1
InChIKeyAEYIWFIOUZFOKH-TXDWVUBVSA-N
XLogP7.14
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57162690
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-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57062887
2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57078098
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
(2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide
CID 56998001
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-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 57170994) is 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is COc1ccc(NC(=O)Nc2cccc(-c3ccc([C@@]4(CC(=O)NOC5CCCCO5)CCCCS4)s3)c2)cc1.
What is the InChIKey of 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is AEYIWFIOUZFOKH-TXDWVUBVSA-N. The full InChI is InChI=1S/C30H35N3O5S2/c1-36-24-12-10-22(11-13-24)31-29(35)32-23-8-6-7-21(19-23)25-14-15-26(40-25)30(16-3-5-18-39-30)20-27(34)33-38-28-9-2-4-17-37-28/h6-8,10-15,19,28H,2-5,9,16-18,20H2,1H3,(H,33,34)(H2,31,32,35)/t28?,30-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 581.76 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 57170994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).