methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate

C13H13N3O3S — CID 25216414

IUPACmethyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate
SMILESCOC(=O)Nc1cc2c(s1)/C(=C/c1cnc[nH]1)CCO2
InChIInChI=1S/C13H13N3O3S/c1-18-13(17)16-11-5-10-12(20-11)8(2-3-19-10)4-9-6-14-7-15-9/h4-7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-4+
InChIKeyORIWXPPCVWWPSW-XBXARRHUSA-N
MW291.33 g/mol
LogP2.97
Rot. Bonds2

About methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate

methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate (PubChem CID 25216414) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate
PubChem CID25216414
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Namemethyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate
SMILESCOC(=O)Nc1cc2c(s1)/C(=C/c1cnc[nH]1)CCO2
InChIInChI=1S/C13H13N3O3S/c1-18-13(17)16-11-5-10-12(20-11)8(2-3-19-10)4-9-6-14-7-15-9/h4-7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-4+
InChIKeyORIWXPPCVWWPSW-XBXARRHUSA-N
XLogP2.97
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate?
The IUPAC name of methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate (CID 25216414) is methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate.
What is the SMILES notation for methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate?
The canonical SMILES for methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate is COC(=O)Nc1cc2c(s1)/C(=C/c1cnc[nH]1)CCO2.
What is the InChIKey of methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate?
The InChIKey is ORIWXPPCVWWPSW-XBXARRHUSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-18-13(17)16-11-5-10-12(20-11)8(2-3-19-10)4-9-6-14-7-15-9/h4-7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-4+.
What are the key properties of methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate?
methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate has a molecular weight of 291.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate is sourced from PubChem (CID 25216414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).