(3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C19H19N3O4S — CID 136696893

IUPAC(3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@H](C(=O)N(C)Cc1nc3ccsc3c(=O)[nH]1)C2
InChIInChI=1S/C19H19N3O4S/c1-22(9-16-20-14-5-6-27-17(14)18(23)21-16)19(24)12-7-11-3-4-13(25-2)8-15(11)26-10-12/h3-6,8,12H,7,9-10H2,1-2H3,(H,20,21,23)/t12-/m1/s1
InChIKeyIXIQRZAOLVMGGC-GFCCVEGCSA-N
MW385.45 g/mol
LogP2.20
Rot. Bonds4

About (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 136696893) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID136696893
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@H](C(=O)N(C)Cc1nc3ccsc3c(=O)[nH]1)C2
InChIInChI=1S/C19H19N3O4S/c1-22(9-16-20-14-5-6-27-17(14)18(23)21-16)19(24)12-7-11-3-4-13(25-2)8-15(11)26-10-12/h3-6,8,12H,7,9-10H2,1-2H3,(H,20,21,23)/t12-/m1/s1
InChIKeyIXIQRZAOLVMGGC-GFCCVEGCSA-N
XLogP2.20
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 136696893) is (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)OC[C@H](C(=O)N(C)Cc1nc3ccsc3c(=O)[nH]1)C2.
What is the InChIKey of (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is IXIQRZAOLVMGGC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-22(9-16-20-14-5-6-27-17(14)18(23)21-16)19(24)12-7-11-3-4-13(25-2)8-15(11)26-10-12/h3-6,8,12H,7,9-10H2,1-2H3,(H,20,21,23)/t12-/m1/s1.
What are the key properties of (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 136696893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).