N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide

C18H21N3O3S2 — CID 46506445

IUPACN-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide
SMILESCCOCCCNC(=O)CCn1c(=S)[nH]c2c(sc3ccccc32)c1=O
InChIInChI=1S/C18H21N3O3S2/c1-2-24-11-5-9-19-14(22)8-10-21-17(23)16-15(20-18(21)25)12-6-3-4-7-13(12)26-16/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,22)(H,20,25)
InChIKeyNSQHPYSVMDBOMF-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.21
Rot. Bonds8

About N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide

N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide (PubChem CID 46506445) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide
PubChem CID46506445
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC NameN-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide
SMILESCCOCCCNC(=O)CCn1c(=S)[nH]c2c(sc3ccccc32)c1=O
InChIInChI=1S/C18H21N3O3S2/c1-2-24-11-5-9-19-14(22)8-10-21-17(23)16-15(20-18(21)25)12-6-3-4-7-13(12)26-16/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,22)(H,20,25)
InChIKeyNSQHPYSVMDBOMF-UHFFFAOYSA-N
XLogP3.21
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide (CID 46506445) is N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide is CCOCCCNC(=O)CCn1c(=S)[nH]c2c(sc3ccccc32)c1=O.
What is the InChIKey of N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide?
The InChIKey is NSQHPYSVMDBOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-2-24-11-5-9-19-14(22)8-10-21-17(23)16-15(20-18(21)25)12-6-3-4-7-13(12)26-16/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,22)(H,20,25).
What are the key properties of N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide?
N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide has a molecular weight of 391.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 46506445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).