[2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid

C10H11NO6P2S2 — CID 14151783

IUPAC[2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid
SMILESO=P(O)(O)C(C(=S)Nc1cc2ccccc2s1)P(=O)(O)O
InChIInChI=1S/C10H11NO6P2S2/c12-18(13,14)10(19(15,16)17)9(20)11-8-5-6-3-1-2-4-7(6)21-8/h1-5,10H,(H,11,20)(H2,12,13,14)(H2,15,16,17)
InChIKeyUGYBKYCTQUVPAN-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.32
Rot. Bonds4

About [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid

[2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid (PubChem CID 14151783) has the molecular formula C10H11NO6P2S2 and a molecular weight of 367.28 g/mol. Its IUPAC name is [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid
PubChem CID14151783
Molecular FormulaC10H11NO6P2S2
Molecular Weight367.28 g/mol
Exact Mass366.95
IUPAC Name[2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid
SMILESO=P(O)(O)C(C(=S)Nc1cc2ccccc2s1)P(=O)(O)O
InChIInChI=1S/C10H11NO6P2S2/c12-18(13,14)10(19(15,16)17)9(20)11-8-5-6-3-1-2-4-7(6)21-8/h1-5,10H,(H,11,20)(H2,12,13,14)(H2,15,16,17)
InChIKeyUGYBKYCTQUVPAN-UHFFFAOYSA-N
XLogP2.32
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(sulfinatoamino)-1-benzothiophene
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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid?
The IUPAC name of [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid (CID 14151783) is [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid.
What is the SMILES notation for [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid?
The canonical SMILES for [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid is O=P(O)(O)C(C(=S)Nc1cc2ccccc2s1)P(=O)(O)O.
What is the InChIKey of [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid?
The InChIKey is UGYBKYCTQUVPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6P2S2/c12-18(13,14)10(19(15,16)17)9(20)11-8-5-6-3-1-2-4-7(6)21-8/h1-5,10H,(H,11,20)(H2,12,13,14)(H2,15,16,17).
What are the key properties of [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid?
[2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid has a molecular weight of 367.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid is sourced from PubChem (CID 14151783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).