2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

C18H17BrN2O6S2 — CID 90382002

IUPAC2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCOC1(OC)Cc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(=O)O)CO1
InChIInChI=1S/C18H17BrN2O6S2/c1-25-18(26-2)7-10-12(8-27-18)29-15(13(10)16(23)24)21-17(28)20-14(22)9-5-3-4-6-11(9)19/h3-6H,7-8H2,1-2H3,(H,23,24)(H2,20,21,22,28)
InChIKeyIZQPYXGJTLIUJU-UHFFFAOYSA-N
MW501.38 g/mol
LogP3.35
Rot. Bonds5

About 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 90382002) has the molecular formula C18H17BrN2O6S2 and a molecular weight of 501.38 g/mol. Its IUPAC name is 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
PubChem CID90382002
Molecular FormulaC18H17BrN2O6S2
Molecular Weight501.38 g/mol
Exact Mass499.97
IUPAC Name2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCOC1(OC)Cc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(=O)O)CO1
InChIInChI=1S/C18H17BrN2O6S2/c1-25-18(26-2)7-10-12(8-27-18)29-15(13(10)16(23)24)21-17(28)20-14(22)9-5-3-4-6-11(9)19/h3-6H,7-8H2,1-2H3,(H,23,24)(H2,20,21,22,28)
InChIKeyIZQPYXGJTLIUJU-UHFFFAOYSA-N
XLogP3.35
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (CID 90382002) is 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is COC1(OC)Cc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(=O)O)CO1.
What is the InChIKey of 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is IZQPYXGJTLIUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O6S2/c1-25-18(26-2)7-10-12(8-27-18)29-15(13(10)16(23)24)21-17(28)20-14(22)9-5-3-4-6-11(9)19/h3-6H,7-8H2,1-2H3,(H,23,24)(H2,20,21,22,28).
What are the key properties of 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 501.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 90382002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).