N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C18H18N2O3S2 — CID 166220908

IUPACN-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCCN1C(=O)COc2ccccc21)c1cc2c(s1)CCSC2
InChIInChI=1S/C18H18N2O3S2/c21-17-10-23-14-4-2-1-3-13(14)20(17)7-6-19-18(22)16-9-12-11-24-8-5-15(12)25-16/h1-4,9H,5-8,10-11H2,(H,19,22)
InChIKeyMBUPBCHKXYGQBP-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.69
Rot. Bonds4

About N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 166220908) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID166220908
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC NameN-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCCN1C(=O)COc2ccccc21)c1cc2c(s1)CCSC2
InChIInChI=1S/C18H18N2O3S2/c21-17-10-23-14-4-2-1-3-13(14)20(17)7-6-19-18(22)16-9-12-11-24-8-5-15(12)25-16/h1-4,9H,5-8,10-11H2,(H,19,22)
InChIKeyMBUPBCHKXYGQBP-UHFFFAOYSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]acetamide
CID 110729840
N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]cyclobutanecarboxamide
CID 110729830
8-methyl-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]cinnoline-3-carboxamide
CID 166358753
N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 166358849
(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide
CID 146100935
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
N-[(4-bromophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80709060
N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 106307464
5-bromo-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1H-indazole-3-carboxamide
CID 166201804
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 166220908) is N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is O=C(NCCN1C(=O)COc2ccccc21)c1cc2c(s1)CCSC2.
What is the InChIKey of N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is MBUPBCHKXYGQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c21-17-10-23-14-4-2-1-3-13(14)20(17)7-6-19-18(22)16-9-12-11-24-8-5-15(12)25-16/h1-4,9H,5-8,10-11H2,(H,19,22).
What are the key properties of N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 166220908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).