(2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide

C16H26N2O7S3 — CID 134311358

IUPAC(2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide
SMILESCCN[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)O)cc21
InChIInChI=1S/C16H26N2O7S3/c1-4-17-13-8-11(6-5-7-25-3)27(21,22)16-12(13)9-14(26-16)28(23,24)18-15(20)10(2)19/h9-11,13,17,19H,4-8H2,1-3H3,(H,18,20)/t10-,11?,13-/m0/s1
InChIKeyMBNZHKHIAOSXFM-BJEKPXQXSA-N
MW454.59 g/mol
LogP0.56
Rot. Bonds9

About (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide

(2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide (PubChem CID 134311358) has the molecular formula C16H26N2O7S3 and a molecular weight of 454.59 g/mol. Its IUPAC name is (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide
PubChem CID134311358
Molecular FormulaC16H26N2O7S3
Molecular Weight454.59 g/mol
Exact Mass454.09
IUPAC Name(2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide
SMILESCCN[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)O)cc21
InChIInChI=1S/C16H26N2O7S3/c1-4-17-13-8-11(6-5-7-25-3)27(21,22)16-12(13)9-14(26-16)28(23,24)18-15(20)10(2)19/h9-11,13,17,19H,4-8H2,1-3H3,(H,18,20)/t10-,11?,13-/m0/s1
InChIKeyMBNZHKHIAOSXFM-BJEKPXQXSA-N
XLogP0.56
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide (CID 134311358) is (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide is CCN[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)O)cc21.
What is the InChIKey of (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide?
The InChIKey is MBNZHKHIAOSXFM-BJEKPXQXSA-N. The full InChI is InChI=1S/C16H26N2O7S3/c1-4-17-13-8-11(6-5-7-25-3)27(21,22)16-12(13)9-14(26-16)28(23,24)18-15(20)10(2)19/h9-11,13,17,19H,4-8H2,1-3H3,(H,18,20)/t10-,11?,13-/m0/s1.
What are the key properties of (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide?
(2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide has a molecular weight of 454.59 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide is sourced from PubChem (CID 134311358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).