ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate

C17H21N3O5S — CID 987028

IUPACethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc([C@H]2NC(=S)NC(C)=C2C(N)=O)cc1OC
InChIInChI=1S/C17H21N3O5S/c1-4-24-13(21)8-25-11-6-5-10(7-12(11)23-3)15-14(16(18)22)9(2)19-17(26)20-15/h5-7,15H,4,8H2,1-3H3,(H2,18,22)(H2,19,20,26)/t15-/m1/s1
InChIKeyMQWWBCQNWWOZJI-OAHLLOKOSA-N
MW379.44 g/mol
LogP0.92
Rot. Bonds7

About ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate (PubChem CID 987028) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
PubChem CID987028
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Nameethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc([C@H]2NC(=S)NC(C)=C2C(N)=O)cc1OC
InChIInChI=1S/C17H21N3O5S/c1-4-24-13(21)8-25-11-6-5-10(7-12(11)23-3)15-14(16(18)22)9(2)19-17(26)20-15/h5-7,15H,4,8H2,1-3H3,(H2,18,22)(H2,19,20,26)/t15-/m1/s1
InChIKeyMQWWBCQNWWOZJI-OAHLLOKOSA-N
XLogP0.92
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 777354
(4R)-4-(4-methoxy-3-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 741497
(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 744158
ethyl 4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3107246
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317704
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19581386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate (CID 987028) is ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc([C@H]2NC(=S)NC(C)=C2C(N)=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate?
The InChIKey is MQWWBCQNWWOZJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-24-13(21)8-25-11-6-5-10(7-12(11)23-3)15-14(16(18)22)9(2)19-17(26)20-15/h5-7,15H,4,8H2,1-3H3,(H2,18,22)(H2,19,20,26)/t15-/m1/s1.
What are the key properties of ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate has a molecular weight of 379.44 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 987028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).