4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C20H21N5O5S — CID 97341998

IUPAC4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N[C@H]3CCc4ncc([N+](=O)[O-])cc4C3)sc2n1
InChIInChI=1S/C20H21N5O5S/c1-10-16-19(30-3)23-15(9-29-2)24-20(16)31-17(10)18(26)22-12-4-5-14-11(6-12)7-13(8-21-14)25(27)28/h7-8,12H,4-6,9H2,1-3H3,(H,22,26)/t12-/m0/s1
InChIKeyZDQJTPPIMPHHFF-LBPRGKRZSA-N
MW443.49 g/mol
LogP2.75
Rot. Bonds6

About 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide

4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 97341998) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID97341998
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N[C@H]3CCc4ncc([N+](=O)[O-])cc4C3)sc2n1
InChIInChI=1S/C20H21N5O5S/c1-10-16-19(30-3)23-15(9-29-2)24-20(16)31-17(10)18(26)22-12-4-5-14-11(6-12)7-13(8-21-14)25(27)28/h7-8,12H,4-6,9H2,1-3H3,(H,22,26)/t12-/m0/s1
InChIKeyZDQJTPPIMPHHFF-LBPRGKRZSA-N
XLogP2.75
TPSA129.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 97341998) is 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide is COCc1nc(OC)c2c(C)c(C(=O)N[C@H]3CCc4ncc([N+](=O)[O-])cc4C3)sc2n1.
What is the InChIKey of 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZDQJTPPIMPHHFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-10-16-19(30-3)23-15(9-29-2)24-20(16)31-17(10)18(26)22-12-4-5-14-11(6-12)7-13(8-21-14)25(27)28/h7-8,12H,4-6,9H2,1-3H3,(H,22,26)/t12-/m0/s1.
What are the key properties of 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 443.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 97341998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).