N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C16H15BrN2O3S2 — CID 37408563

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCSCc3ccc(Br)s3)ccc2N1
InChIInChI=1S/C16H15BrN2O3S2/c17-14-4-2-11(24-14)9-23-6-5-18-16(21)10-1-3-12-13(7-10)22-8-15(20)19-12/h1-4,7H,5-6,8-9H2,(H,18,21)(H,19,20)
InChIKeyCYRZZSDYNZWONS-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.50
Rot. Bonds6

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 37408563) has the molecular formula C16H15BrN2O3S2 and a molecular weight of 427.35 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID37408563
Molecular FormulaC16H15BrN2O3S2
Molecular Weight427.35 g/mol
Exact Mass425.97
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCSCc3ccc(Br)s3)ccc2N1
InChIInChI=1S/C16H15BrN2O3S2/c17-14-4-2-11(24-14)9-23-6-5-18-16(21)10-1-3-12-13(7-10)22-8-15(20)19-12/h1-4,7H,5-6,8-9H2,(H,18,21)(H,19,20)
InChIKeyCYRZZSDYNZWONS-UHFFFAOYSA-N
XLogP3.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27708277
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811
3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzoxazine-7-carboxamide
CID 30483275
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115643325
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide
CID 8757202
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
CID 8757221
N-[4-(4-fluorophenoxy)butyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 32645005
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 47007811
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30248954

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 37408563) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NCCSCc3ccc(Br)s3)ccc2N1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is CYRZZSDYNZWONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S2/c17-14-4-2-11(24-14)9-23-6-5-18-16(21)10-1-3-12-13(7-10)22-8-15(20)19-12/h1-4,7H,5-6,8-9H2,(H,18,21)(H,19,20).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 427.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 37408563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).