(2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide

C27H29N3O5S2 — CID 162476878

IUPAC(2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCOc1ccccc1[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC)Cc1cccs1
InChIInChI=1S/C27H29N3O5S2/c1-3-15-35-24-10-6-5-9-22(24)26(27(32)30(4-2)18-20-8-7-16-36-20)29-37(33,34)21-12-13-23-19(17-21)11-14-25(31)28-23/h5-14,16-17,26,29H,3-4,15,18H2,1-2H3,(H,28,31)/t26-/m0/s1
InChIKeyALUVHCBJEGOQRO-SANMLTNESA-N
MW539.68 g/mol
LogP4.45
Rot. Bonds11

About (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide

(2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 162476878) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID162476878
Molecular FormulaC27H29N3O5S2
Molecular Weight539.68 g/mol
Exact Mass539.15
IUPAC Name(2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCOc1ccccc1[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC)Cc1cccs1
InChIInChI=1S/C27H29N3O5S2/c1-3-15-35-24-10-6-5-9-22(24)26(27(32)30(4-2)18-20-8-7-16-36-20)29-37(33,34)21-12-13-23-19(17-21)11-14-25(31)28-23/h5-14,16-17,26,29H,3-4,15,18H2,1-2H3,(H,28,31)/t26-/m0/s1
InChIKeyALUVHCBJEGOQRO-SANMLTNESA-N
XLogP4.45
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide (CID 162476878) is (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide is CCCOc1ccccc1[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC)Cc1cccs1.
What is the InChIKey of (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ALUVHCBJEGOQRO-SANMLTNESA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-3-15-35-24-10-6-5-9-22(24)26(27(32)30(4-2)18-20-8-7-16-36-20)29-37(33,34)21-12-13-23-19(17-21)11-14-25(31)28-23/h5-14,16-17,26,29H,3-4,15,18H2,1-2H3,(H,28,31)/t26-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide?
(2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 539.68 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 162476878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).