4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate

C17H29N5O8S3 — CID 143699361

IUPAC4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(SN(N)C(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C17H29N5O8S3/c1-3-19-14-12-20(7-6-8-28-2)33(26,27)16-13(14)11-15(31-16)32-21(18)17(23)29-9-4-5-10-30-22(24)25/h11,14,19H,3-10,12,18H2,1-2H3/t14-/m0/s1
InChIKeyFTOIWKAEBTUMSC-AWEZNQCLSA-N
MW527.65 g/mol
LogP1.75
Rot. Bonds14

About 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate

4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate (PubChem CID 143699361) has the molecular formula C17H29N5O8S3 and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate.

Molecular Properties

Compound Name4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate
PubChem CID143699361
Molecular FormulaC17H29N5O8S3
Molecular Weight527.65 g/mol
Exact Mass527.12
IUPAC Name4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(SN(N)C(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C17H29N5O8S3/c1-3-19-14-12-20(7-6-8-28-2)33(26,27)16-13(14)11-15(31-16)32-21(18)17(23)29-9-4-5-10-30-22(24)25/h11,14,19H,3-10,12,18H2,1-2H3/t14-/m0/s1
InChIKeyFTOIWKAEBTUMSC-AWEZNQCLSA-N
XLogP1.75
TPSA166.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate?
The IUPAC name of 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate (CID 143699361) is 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate.
What is the SMILES notation for 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate?
The canonical SMILES for 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(SN(N)C(=O)OCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate?
The InChIKey is FTOIWKAEBTUMSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N5O8S3/c1-3-19-14-12-20(7-6-8-28-2)33(26,27)16-13(14)11-15(31-16)32-21(18)17(23)29-9-4-5-10-30-22(24)25/h11,14,19H,3-10,12,18H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate?
4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate has a molecular weight of 527.65 g/mol, XLogP of 1.75, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate is sourced from PubChem (CID 143699361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).