6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

C14H13Br2NOS — CID 54900398

IUPAC6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESBrc1ccc2c(c1)C(NCc1ccc(Br)s1)CCO2
InChIInChI=1S/C14H13Br2NOS/c15-9-1-3-13-11(7-9)12(5-6-18-13)17-8-10-2-4-14(16)19-10/h1-4,7,12,17H,5-6,8H2
InChIKeyCIHWMECVWLEDQS-UHFFFAOYSA-N
MW403.14 g/mol
LogP4.89
Rot. Bonds3

About 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 54900398) has the molecular formula C14H13Br2NOS and a molecular weight of 403.14 g/mol. Its IUPAC name is 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID54900398
Molecular FormulaC14H13Br2NOS
Molecular Weight403.14 g/mol
Exact Mass400.91
IUPAC Name6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESBrc1ccc2c(c1)C(NCc1ccc(Br)s1)CCO2
InChIInChI=1S/C14H13Br2NOS/c15-9-1-3-13-11(7-9)12(5-6-18-13)17-8-10-2-4-14(16)19-10/h1-4,7,12,17H,5-6,8H2
InChIKeyCIHWMECVWLEDQS-UHFFFAOYSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.14
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (CID 54900398) is 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is Brc1ccc2c(c1)C(NCc1ccc(Br)s1)CCO2.
What is the InChIKey of 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is CIHWMECVWLEDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NOS/c15-9-1-3-13-11(7-9)12(5-6-18-13)17-8-10-2-4-14(16)19-10/h1-4,7,12,17H,5-6,8H2.
What are the key properties of 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 403.14 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 54900398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).