[3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate

C18H21N3O9S3 — CID 25066225

IUPAC[3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H21N3O9S3/c1-3-19-15-7-11(2)32(25,26)17-14(15)9-16(31-17)33(27,28)20-18(22)30-13-6-4-5-12(8-13)10-29-21(23)24/h4-6,8-9,11,15,19H,3,7,10H2,1-2H3,(H,20,22)/t11?,15-/m0/s1
InChIKeyPFXUECJAVZJSPB-MHTVFEQDSA-N
MW519.58 g/mol
LogP2.15
Rot. Bonds8

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

[3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate (PubChem CID 25066225) has the molecular formula C18H21N3O9S3 and a molecular weight of 519.58 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
PubChem CID25066225
Molecular FormulaC18H21N3O9S3
Molecular Weight519.58 g/mol
Exact Mass519.04
IUPAC Name[3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H21N3O9S3/c1-3-19-15-7-11(2)32(25,26)17-14(15)9-16(31-17)33(27,28)20-18(22)30-13-6-4-5-12(8-13)10-29-21(23)24/h4-6,8-9,11,15,19H,3,7,10H2,1-2H3,(H,20,22)/t11?,15-/m0/s1
InChIKeyPFXUECJAVZJSPB-MHTVFEQDSA-N
XLogP2.15
TPSA171.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate (CID 25066225) is [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate is CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc21.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The InChIKey is PFXUECJAVZJSPB-MHTVFEQDSA-N. The full InChI is InChI=1S/C18H21N3O9S3/c1-3-19-15-7-11(2)32(25,26)17-14(15)9-16(31-17)33(27,28)20-18(22)30-13-6-4-5-12(8-13)10-29-21(23)24/h4-6,8-9,11,15,19H,3,7,10H2,1-2H3,(H,20,22)/t11?,15-/m0/s1.
What are the key properties of [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
[3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate has a molecular weight of 519.58 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate is sourced from PubChem (CID 25066225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).