[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium

C14H19N4O4S+ — CID 135732246

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H18N4O4S/c1-3-18(8-11(19)17-14(21)22-4-2)7-10-15-9-5-6-23-12(9)13(20)16-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,16,20)(H,17,19,21)/p+1
InChIKeySMAPIHIAZAHCEC-UHFFFAOYSA-O
MW339.40 g/mol
LogP-0.34
Rot. Bonds6

About [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium

[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 135732246) has the molecular formula C14H19N4O4S+ and a molecular weight of 339.40 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium
PubChem CID135732246
Molecular FormulaC14H19N4O4S+
Molecular Weight339.40 g/mol
Exact Mass339.11
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H18N4O4S/c1-3-18(8-11(19)17-14(21)22-4-2)7-10-15-9-5-6-23-12(9)13(20)16-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,16,20)(H,17,19,21)/p+1
InChIKeySMAPIHIAZAHCEC-UHFFFAOYSA-O
XLogP-0.34
TPSA105.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 135808711
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768
2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 135690638
ethyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808099
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 135690415
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135770907
ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808155
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
CID 135787464
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204
2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969537

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium (CID 135732246) is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium is CCOC(=O)NC(=O)C[NH+](CC)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is SMAPIHIAZAHCEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4O4S/c1-3-18(8-11(19)17-14(21)22-4-2)7-10-15-9-5-6-23-12(9)13(20)16-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,16,20)(H,17,19,21)/p+1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium?
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 339.40 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 135732246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).